3-[(2-carboxyphenyl)amino]-2-methylbenzoic acid

• ChemBase编号: 163763
• 分子式: C15H13NO4
• 平均质量: 271.26802
• 单一同位素质量: 271.0844579
• SMILES: c1ccc(c(c1C(=O)O)C)Nc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C15H13NO4/c1-9-10(14(17)18)6-4-8-12(9)16-13-7-3-2-5-11(13)15(19)20/h2-8,16H,1H3,(H,17,18)(H,19,20)
• InChIKey: OOQQWHSTKBWQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-carboxyphenyl)amino]-2-methylbenzoic acid
• IUPAC传统名: 3-[(2-carboxyphenyl)amino]-2-methylbenzoic acid
• 别名: 3-[(2-Carboxyphenyl)amino]-2-methylbenzoic Acid; 3-Carboxy Mefenamic Acid

登记号

• CAS号: 190379-82-9
• PubChem SID: 162257898
• PubChem CID: 542022

理论计算性质

• Acid pKa: 3.8081403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9987638
• LogD (pH = 7.4): -1.3761494
• Log P: 4.541759
• 摩尔折射率: 74.0978 cm^3
• 极化性: 27.500029 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C178645

A metabolite of Mefenamic acid.

参考文献

• Besunder, J., et al.: Clin. Pharmacokinet., 14, 261 (1988)
• Kraus, D., et al.: Clin. Pharmacol. Ther., 54, 351 (1988)
• Sato, J., et al.: Biol. Pharm. Bull., 20, 443 (1988)