Description
Kwas L-jablkowy, CAS 97-67-6
L-苹果酸
1,00 €
Kwas L-jablkowy, CAS 97-67-6
🔒 演示模式 — 此商品不出售。
合法物质。dhscientific.com 是 MOL-GOD 平台的演示 — 我们不出售任何商品，也不处理订单。被禁止的物质会依据法规基准在此自动拦截（例如可参见七氯）。
化学概述: L-Malic AcidMolGod_OVERVIEW_1
| 分子式 | C4H6O5 |
| 分子量 | 134.09 g/mol |
| 熔点 | 107 °C |
| LogP（亲脂性） | -1.3 |
| IUPAC名称 | (2S)-2-hydroxybutanedioic acid |
| SMILES | C([C@@H](C(=O)O)O)C(=O)O |
| InChIKey | BJEPYKJPYRNKOW-REOHCLBHSA-N |
同义词: L-Malic acid · (2S)-2-Hydroxybutanedioic acid · (-)-Malic acid · Malic acid, L- · (-)-Hydroxysuccinic acid
数据来源： PubChem (NLM/NIH)
最后更新： 2026-11-10
物理化学性质
快速参考
化学式：
C4H6O5
分子量：
134.09 g/mol
CAS号：
97-67-6
详细性质
| 属性 | 值 | 单位 | 条件 | 来源 |
|---|---|---|---|---|
| 熔点（mp） | 107.00 °C (224.6 °F) | 1 atm |
🔬 高级属性
化学标识符
SMILES:
C([C@@H](C(=O)O)O)C(=O)O 数据来源： PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)
最后更新： 2026-07-11
📡 光谱学 — CAS 97-67-6MolGod_SPECHUB_MAIN
光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2
光谱按需从9个来源获取。每个光谱都存储在我们的数据库中 — 下次打开时无需向外部API发出请求。无需搜索即可为每个光谱下载JCAMP-DX / CSV / PNG。
MS (NIST)
Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
NIST Standard Reference Database 1A
UV-Vis
UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
NIST Chemistry WebBook, SRD 69
¹H NMR
NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16
DOI: 10.1021/ci025588g
MS (MoNA)
MoNA — MassBank of North America
CC-BY 4.0
MassBank of North America (UC Davis)
DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS)
SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial
参考来源 — 无公共API。在外部数据库中打开：
🔗 IR/NMR/MS (SDBS) →
SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph
Japanese Pharmacopoeia — Monographs
Reference only
参考来源 — 无公共API。在外部数据库中打开：
🔗 JP Monograph →
Japanese Pharmacopoeia 18th Edition (2021)
WHO INN
WHO — International Nonproprietary Names
WHO Model Lists (free)
参考来源 — 无公共API。在外部数据库中打开：
🔗 WHO INN →
WHO INN Programme
DOAJ
DOAJ — Directory of Open Access Journals
OA journal index (mixed)
参考来源 — 无公共API。在外部数据库中打开：
🔗 DOAJ →
DOAJ — doaj.org
理化性质（数据库） 2 字段 MolGod评分：无来源
| 属性 | 值 | 单位 | 条件 | 来源 |
|---|---|---|---|---|
| 熔点 | 107.00 | °C | 1 atm | |
| logP (辛醇/水) | -1.300 | — | 25°C |
📚 科学参考文献（芝加哥作者-日期格式） (12 来源)
- Haynes, William M., ed. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press/Taylor & Francis. ISBN 978-1-032-55554-4. ↗
- National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
- Yaws, Carl L. 2014. The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals. 2nd ed. Oxford: Gulf Professional Publishing.
- PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
- Marrero, J., and R. Gani. 2001. "Group-Contribution Based Estimation of Pure Component Properties." Fluid Phase Equilibria 183–184: 183–208. ↗
- Joback, K. G., and R. C. Reid. 1987. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications 57 (1–6): 233–243. ↗
- Sangster, J. 1997. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry. Chichester: Wiley. ISBN 978-0-471-97397-3.
- Mannhold, Raimund, and Han van de Waterbeemd. 2001. "Substructure and Whole Molecule Approaches for Calculating Log P." Journal of Computer-Aided Molecular Design 15 (4): 337–354. ↗
- Perrin, Ditlev D., Boyd Dempsey, and E. P. Serjeant. 1981. pKa Prediction for Organic Acids and Bases. London: Chapman and Hall. ISBN 0-412-21090-5.
- Constantinou, Leonidas, and Rafiqul Gani. 1994. "New Group Contribution Method for Estimating Properties of Pure Compounds." AIChE Journal 40 (10): 1697–1710. ↗
- Ertl, Peter, Bernhard Rohde, and Paul Selzer. 2000. "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry 43 (20): 3714–3717. ↗
🛡️ 安全 — CAS 97-67-6MolGod_SAFEHUB_MAIN
数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。
GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。
⚠ 警告 (Warning)
🚨 危险说明（H）
- H319 — 造成严重眼刺激
🛡 防范说明（P）
- P264 — 作业后彻底清洗手部[和……]。
⚠ 基于来源共识的分类（PubChem/供应商通知）——未与附件VI（CLP）中的统一分类进行验证。危害范围可能比官方分类更广；使用前请与供应商当前的安全数据表进行验证。
翻译：CLP 法规 (EC) 1272/2008，附件 III 和 IV。数据：PubChem/NLM。
📚 综合科学参考文献 — Chicago Author-Date 10 来源
从所有Safety Hub选项卡收集的参考文献。CAS号： 97-67-6 ·
PubChem ↗
- Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS，法规
- United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
- Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
- National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
- European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
- UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
- National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
- Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
- Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
- International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia
具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。
分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2
粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。
分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
x̄ = Σxᵢ / n— 算术平均值s² = Σ(xᵢ - x̄)² / (n-1)— 样本方差s = √s²— 标准差RSD% = (s / x̄) × 100%— 相对标准差CI₉₅ = x̄ ± t(0.05, n-1) × s / √n— Student's tG = |xᵢ - x̄| / s— Grubbs检验Q = |xsuspect - xnearest| / |xmax - xmin|— Dixon Q-test
来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗
缓冲液配方计算器 唯一
从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。
步骤 1：选择缓冲体系
📜 配方历史记录（最近 10 条）
🔧 HPLC故障排除——决策树 6 常见问题
12种最常见HPLC问题的诊断及决策树（每个问题5个步骤）。 来源： Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.
宽峰 medium
症状： 色谱图上所有峰都比预期宽（半峰宽 > 2倍正常值）
🔍 诊断树：
-
1. 检查是所有峰变宽还是只有部分峰
→ 是： 所有峰→仪器问题（色谱柱或系统）
→ 否： 仅部分峰→化学问题（特定分析物与色谱柱的相互作用） -
2. 更换测试柱——问题是否消失？
→ 是： 色谱柱已耗尽——填料损坏，前几毫米有空隙。更换。
→ 否： 液相色谱系统问题 -
3. 检查死体积——进样环、连接件、检测器
→ 是： 对于4.6 mm色谱柱，进样环 > 100 µL或连接松动→更换卡套，缩短管路
→ 否： 继续诊断 -
4. 温度测试：将色谱柱从25°C升至40°C
→ 是： 峰变窄→传质动力学过慢（升高温度）
→ 否： Continue -
5. 检查流速与该色谱柱的最佳范德姆特值
→ 是： 4.6mm/5µm的最佳流速为1.0 mL/min，2.1mm/3µm的最佳流速为0.4 mL/min
→ 否： Continue
⚠️ 常见原因：
- 色谱柱已耗尽（无保护柱时超过2000次进样）
- 系统死体积 > 100 µL（错误的进样环、长管路、卡套松动）
- 温度过低（传质动力学）
- 流速超出范德姆特最佳值
- 样品溶剂比流动相A更强
✓ 修复方法：
- ✓ 更换色谱柱（当>2000次进样时）
- ✓ 检查所有连接——管路尽可能短
- ✓ 将色谱柱温度升至40°C（如果物质稳定）
- ✓ 将流速降至van Deemter最佳值
- ✓ 将样品溶解在流动相A中（而非纯有机相）
峰拖尾（拖尾因子T > 1.5） high
症状： 峰在晚洗脱侧有延伸的“拖尾”（根据USP，不对称度T = b/a > 1.5）
🔍 诊断树：
-
1. 物质是否含有碱性基团（氨基、吡啶）？
→ 是： 是 → 硅醇相互作用！向流动相A中添加0.1% TFA或5-10 mM TEA。
→ 否： Continue -
2. 检查流动相pH与物质pKa的关系
→ 是： pH = pKa ± 1 → 部分电离，峰分裂。使pH远离pKa ≥ 2个单位。
→ 否： Continue -
3. 检查色谱柱使用时间（>1500次进样？）
→ 是： 是 → 硅醇暴露（柱流失）。更换为具有更高封端度的色谱柱（XTerra、Symmetry）。
→ 否： Continue -
4. 样品是否含有金属（来自玻璃小瓶的Fe、Cu）？
→ 是： 是 → 使用II型无色小瓶或PFA小瓶。向样品中添加0.1mM EDTA。
→ 否： Continue
⚠️ 常见原因：
- 硅醇相互作用（碱性分析物 + 硅胶游离硅醇）
- pH处于分析物pKa边界（峰分裂）
- 旧色谱柱（柱流失，高硅醇活性）
- 样品中的金属（螯合 → 拖尾）
- 色谱柱过载（4.6mm色谱柱上>50 µg）
✓ 修复方法：
- ✓ 向流动相A中加入0.1% TFA（UV）或0.1%甲酸（LC-MS）
- ✓ 选择高纯度封端的色谱柱：Waters XBridge BEH、Phenomenex Kinetex
- ✓ 在pH值距离pKa ≥ 2个单位的条件下操作
- ✓ 向样品中加入0.1mM EDTA（螯合Fe/Cu）
- ✓ 对于4.6 mm色谱柱，将进样体积减少至≤ 20 µL
基线漂移 medium
症状： 基线在>5分钟内系统性上升或下降
🔍 诊断树：
-
1. 是否使用梯度（B%增加）？
→ 是： 是 → 流动相A与B在检测波长下吸收不同。溶剂更换导致UV截止波长变化。检查有机相UV吸光度百分比。
→ 否： 继续（等度） -
2. 检查色谱柱温度——是否稳定在±0.5°C？
→ 是： 是（稳定）→ 继续
→ 否： 不稳定 → 开启柱温箱（>25°C受控） -
3. 测试：关闭自动进样器，仅运行泵+色谱柱+检测器
→ 是： 漂移消失 → 自动进样器污染（清洁针头、隔垫）
→ 否： Continue -
4. 检查灯的使用时间（UV用D2灯）
→ 是： 是（>1500小时）→ 更换灯
→ 否： Continue
⚠️ 常见原因：
- 梯度洗脱，流动相UV截止值不同
- 色谱柱温度不稳定
- 自动进样器针头/隔垫污染
- UV灯老化（>1500h）
- 检测器流通池污染
- 色谱柱未平衡（<10个柱体积）
✓ 修复方法：
- ✓ 用100% A预平衡色谱柱10-15个柱体积
- ✓ 开启色谱柱恒温箱，温度30-40°C稳定
- ✓ 用50:50乙腈-水溶液清洗检测器流通池
- ✓ 如果D2灯使用时间>1500小时，请更换
- ✓ 使用基线扣除（Chromeleon、Empower原生功能）
无峰/丢失峰 critical
症状： 预期分析物峰未出现在色谱图上
🔍 诊断树：
-
1. 进样是否实际发生？
→ 是： 检查自动进样器日志、泵压力（进样时应下降）
→ 否： 自动进样器问题→检查定量环、进样针、样品瓶中的样品 -
2. 样品是否在样品瓶中（体积正确，未蒸发）？
→ 是： Continue
→ 否： 无样品——重新移液 -
3. 样品稳定性——制备时间是否超过24小时？
→ 是： 是→降解。重新制备新鲜样品。
→ 否： Continue -
4. 检查检测波长与物质的λmax是否匹配
→ 是： 检测波长与λmax不匹配→无信号。扫描DAD 200-400nm。
→ 否： Continue -
5. 测试：进样纯标准品（已知浓度，新鲜）
→ 是： 标准品出峰→样品问题（基质、衍生化）
→ 否： 标准品也无峰→系统问题（色谱柱、流动相、梯度）
⚠️ 常见原因：
- 样品未从样品瓶中抽取（自动进样器故障）
- 样品降解（超过24小时，pH/温度/光照）
- 检测波长错误
- 流动相错误（例如忘记加TFA）
- 色谱柱接反/固定相错误
- 物质在死时间（V0）洗脱→无保留，不可见
✓ 修复方法：
- ✓ 严格按照协议重新制备新鲜样品
- ✓ 紫外-可见DAD扫描200-400nm并搜索λmax
- ✓ 检查流动相组成——是否添加了TFA？
- ✓ 测试色谱柱反向（小心！）
- ✓ 对于保留时间<1分钟——降低B比例，用甲醇代替乙腈
- ✓ 检查wp_molgod_hplc_methods中的“expected_rt”表
压力过高 critical
症状： 泵压力>色谱柱最大压力的80%或系统因高压错误停机
🔍 诊断树：
-
1. 检查色谱柱是否连接正确（箭头方向）
→ 是： OK
→ 否： 色谱柱接反→将其翻转（切勿反向安装运行） -
2. 测试：从系统中移除色谱柱，仅运行泵+检测器
→ 是： 压力降至 <50 bar → 色谱柱问题（堵塞）
→ 否： 压力保持高位 → 在线过滤器堵塞，烧结滤片污染 -
3. 检查预柱过滤器（在线烧结滤片）
→ 是： 污染且变棕色 → 更换
→ 否： Continue -
4. 用 50:50 ACN:H2O 反向冲洗（不带色谱柱）——问题消失？
→ 是： 颗粒卡在第一毫米处——冲洗 30 分钟可能恢复
→ 否： 更换色谱柱
⚠️ 常见原因：
- 在线过滤器（烧结滤片）被颗粒堵塞
- 缓冲盐析（高 %B 时沉淀）
- 样品含有悬浮物（进样前用 0.22 µm 过滤）
- 色谱柱堵塞（柱床压实）
- 梯度含缓冲液相 + 高有机相 → 盐沉淀
✓ 修复方法：
- ✓ 进样前务必用0.22 µm PVDF过滤样品
- ✓ 每100次进样（或压力升高>20%时）更换在线过滤器
- ✓ 不要使用>20mM磷酸盐缓冲液+>70%乙腈（盐会析出）
- ✓ 用50:50乙腈:水反向冲洗色谱柱30分钟（如果制造商允许）
- ✓ 使用4×3mm预柱保护主色谱柱
鬼峰 high
症状： 色谱图上校准中不存在的无法解释的峰
🔍 诊断树：
-
1. 测试：空白进样（纯样品溶剂）
→ 是： 出现鬼峰 → 系统或洗脱液污染
→ 否： 仅与样品一起出现 → 基质 -
2. 鬼峰是否随梯度增大（在高 %B 下洗脱）？
→ 是： 是 → 色谱柱过载或前一次运行中的强保留物质
→ 否： 与梯度无关 → 自动进样器残留 -
3. Increase carryover wash (between injections)
→ 是： 有帮助 → 残留是原因。使用更强的清洗程序。
→ 否： Continue -
4. 纯水进样——是否有峰？
→ 是： 是 → 水源污染（来自 DI 系统的有机物）
→ 否： Continue
⚠️ 常见原因：
- 自动进样器针/定量环中的残留
- 洗脱液污染（即使是 HPLC 级）
- 前一次运行中的强保留组分
- 样品瓶中的塑料（邻苯二甲酸酯、来自瓶盖的 PEG）
- 纯化不充分的去离子水
✓ 修复方法：
- ✓ 加强清洗程序：100% B → 100% A → 50:50（3个循环）
- ✓ 校准前进行强清洗：100% DMSO或100%甲醇
- ✓ 如有疑问，用0.22 µm PTFE过滤洗脱液
- ✓ 使用琥珀色玻璃瓶和聚四氟乙烯内衬盖盛装样品
- ✓ 定期进行梯度升至100% B并持续10分钟（清洗）
📚 科学参考文献（芝加哥作者-日期格式）——点击展开
- Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. Chapter 17 (Troubleshooting) pp. 559-616. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗]
- Dolan, John W.. 2014. LC Troubleshooting (monthly column 1989-2024). LCGC North America. [link ↗] — John Dolan 35-letnia seria miesięcznych artykułów problemowych
- Kromidas, Stavros. 2017. HPLC Made to Measure: A Practical Handbook for Optimization. 2nd ed. Wiley-VCH. ISBN 978-3-527-31377-1. — Praktyczny przewodnik problem-solving dla labs analitycznych
- Dolan, John W.. 2013. When to Modify Method Conditions. 192-199. [link ↗] — Decision flow for changing flow rate / temperature / %B vs swapping columns.
- Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Chapter 9 covers troubleshooting modern UHPLC systems (sub-2 µm particles).
- Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — Solid step-by-step problem isolation chapter (eluents, columns, instruments).
- Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Method-development companion volume with troubleshooting cross-refs.
- Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗] — Theoretical basis for diagnosing efficiency losses (mass-transfer, eddy diffusion).
- Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. 2120-2129. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — How to diagnose method failures vs. system failures (Plackett-Burman).
- Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5. — Historical context for ghost-peak phenomenology (silica chemistry).
- Stoll, Dwight R., and Peter W. Carr. 2017. Two-Dimensional Liquid Chromatography: A State of the Art Tutorial. 519-531. https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
- Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
- Wu, Naijun, and Anton M. Clausen. 2007. Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations. 1167-1182. https://doi.org/10.1002/jssc.200700026 [link ↗]
- Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
- Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. Probabilistic approach to peak deconvolution in chromatography. 8525-8531. https://doi.org/10.1021/ac101742z [link ↗]
ADMET — ADMET 性质
类药性雷达图（Lipinski Ro5 / Veber）。绿色区域 = 符合标准。
预测数据 — 通过计算机模拟（SMILES/RDKit）计算的属性。不能替代临床研究。未经实验验证，不得用于药物评估。
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=134, LogP=-1.3)✗ REOS (MW=134)✗ Lead-like Ro3 (HBA=5)
| 属性 | 值 | 评级 |
|---|---|---|
| 吸收（GI） | 高 | ✓ |
| 血脑屏障通透性 | 否 | |
| 生物利用度（Daina 2017） | 55% | |
| CYP450概况 | CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor | |
| PAINS警告 | 0 | ✓ |
| Brenk警告 | 0 | ✓ |
| pKa (pH 7.4) | 4.5 (predicted) | |
| hERG（心脏毒性） | ✓ 否 | |
| P-gp底物 | — | |
| Ames致突变性 | ✓ 否 | |
| DILI（肝毒性） | — | |
| LogS（水溶性） | — | |
来源（ADMET方法学）
- Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
- Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
- Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
- Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
- Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
- Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
- Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
- Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
- Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
- Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
- Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
- Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
- Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
- Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
- Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
- Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
- Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
- Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
- Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
- Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
- 2023. "AOAC Official Method 993.05 <scp>l</scp> -Malic/Total Malic Acid Ratio in Apple Juice." Official Methods of Analysis of AOAC INTERNATIONAL. DOI: 10.1093/9780197610145.003.3403. [DOI ↗]
- 2023. "AOAC Official Method 2026.02D-Malic Acid in Selected Foods." Official Methods of Analysis of AOAC INTERNATIONAL. DOI: 10.1093/9780197610145.003.4635. [DOI ↗]
- Anonymous. 2023. "AOAC Official Method 993.05 <scp>l</scp> -Malic/Total Malic Acid Ratio in Apple Juice." Official Methods of Analysis of AOAC INTERNATIONAL. https://doi.org/10.1093/9780197610145.003.3403. [DOI ↗]
- Chiriac, Anca; Brzezinski, Piotr. 2015. "Topical malic acid in combination with citric acid: an option to treat recalcitrant warts." Dermatologic Therapy. DOI: 10.1111/dth.12262. [DOI ↗]
- 2011. "Malic acid." Drugs Handbook 2012–2013. DOI: 10.5040/9781350363595.art-1041. [DOI ↗]
- Anonymous. 2011. "Malic acid." Drugs Handbook 2012–2013. https://doi.org/10.5040/9781350363595.art-1041. [DOI ↗]
- Miyama, Masayo; Nakayama, Kiyoshi. 1993. "D-Malic acid production from DL-malic acid by microbial assimilation of L-malic acd: Screening of microrganism." Biotechnology Techniques. DOI: 10.1007/bf00157379. [DOI ↗]
- Miyama, Masayo, Nakayama, Kiyoshi. 1993. "D-Malic acid production from DL-malic acid by microbial assimilation of L-malic acd: Screening of microrganism." Biotechnology Techniques 7 (2): 105-110. https://doi.org/10.1007/bf00157379. [DOI ↗]
- "Malic Acid." DOI: 10.31003/uspnf_m47117_04_01. [DOI ↗]
- "Malic Acid." DOI: 10.31003/fcc_f101018_05_01. [DOI ↗]
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- Murray Eden. 1951. "The thermodynamic ionization constants of d,l-malic acid." ↗
- Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
- Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
- Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
- Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
- Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
- Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
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- Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
- 2017. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
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- 2015. "Substituted 7-azabicyles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
- Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
- Anonymous. 2024. "Review for "Pharmacokinetics, bioavailability and plasma protein binding of tolfenamic acid in rainbow trout (<i>Oncorhynchus mykiss</i>).". https://doi.org/10.1002/vms3.1533/v2/review1. [DOI ↗]
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- Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
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📚 科学文献概览 — CAS 97-67-6MolGod_LITHUB_MAIN
🎯 相关研究主题（TF-IDF） 3 标签
📊 自动提取的主题 来自CAS的1篇出版物的摘要
97-67-6.
算法： TF-IDF (Salton & Buckley 1988) — 词频 × 逆文档频率.
preparation ga-edtmp 1
ga-edtmp biodistribution 1
biodistribution rats 1
🔍 排名详情（TF-IDF）
| Tag | TF | DF | IDF | Score |
|---|---|---|---|---|
| preparation ga-edtmp | 1 | 1 | 1 | 1.4 |
| ga-edtmp biodistribution | 1 | 1 | 1 | 1.4 |
| biodistribution rats | 1 | 1 | 1 | 1.4 |
Related products
📚 参考文献（综合书目，芝加哥作者-日期格式） 107 条目
以上折叠面板中针对CAS号97-67-6引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.
🗄️ 科学数据库
- NIST. 2026. NIST Chemistry WebBook: CAS 97-67-6. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=97-67-6. (Accessed 2026-11-12.)
- AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 97-67-6. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/. (Accessed 2026-11-12.)
- PubChem. 2026. PubChem Compound Summary: CAS 97-67-6. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=97-67-6. (Accessed 2026-11-12.)
- ECHA. 2026. C&L Inventory and REACH Registration: CAS 97-67-6. Helsinki: European Chemicals Agency. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf. (Accessed 2026-11-12.)
📐 标准/指南
- ICH. 2026. "ICH Harmonised Guideline: CAS 97-67-6." Geneva: International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf. (Accessed 2026-11-12.)
- National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
- Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
- European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
- European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
- European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
- European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
- National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
- Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.
📖 书籍
- Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
- Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
- Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
- Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
- Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.
📘 专著
- IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 97-67-6. Lyon, France: International Agency for Research on Cancer, World Health Organization. (Accessed 2026-11-12.)
📄 科学文章（同行评审）
- Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
- Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.
🌐 网站
- ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
- European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
- ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
- European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
- ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
- ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
- United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
- ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
- U.S. OSHA. 2026. "Occupational Safety and Health Guidance: CAS 97-67-6." Washington, DC: U.S. Occupational Safety and Health Administration. https://www.osha.gov/hazwoper. (Accessed 2026-11-12.)
- National Fire Protection Association (2018) — NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents https://www.nfpa.org/codes-and-standards/nfpa-472.
- European Union. 2026. "EUR-Lex Legal Database: CAS 97-67-6." Luxembourg: Publications Office of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018. (Accessed 2026-11-12.)
- U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
- Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
- Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
- Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
- Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. https://doi.org/10.1016/j.chroma.2008.10.005.
- Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094.
- Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
- Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026.
- Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
- Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
- Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
- Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. https://doi.org/10.1021/ac101742z.
- Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
- Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
- Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
- Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
- Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
- Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
- Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
- Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
- Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
- Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
- Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
- Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
- Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
- Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
- USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
- Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
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