2-[(3-chloro-2-methylphenyl)amino](2H4)benzoic acid

• ChemBase编号: 178702
• 分子式: C14H12ClNO2
• 平均质量: 261.70358
• 单一同位素质量: 261.05565631
• SMILES: c1cccc(c1C(=O)O)Nc1cccc(c1C)Cl
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1C)Cl
• InChI: InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-2-methylphenyl)amino](^2H₄)benzoic acid
• IUPAC传统名: 2-[(3-chloro-2-methylphenyl)amino](^2H₄)benzoic acid
• 别名: 2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid-d4; N-(3-Chloro-o-tolyl)anthranilic Acid-d4; Clotam-d4; GEA 6414-d4; Migea-d4; N-(2-Methyl-3-chlorophenyl)anthranilic Acid-d4; Tolfedine-d4; Tolfine-d4; Tolfenamic Acid-d4

登记号

• PubChem SID: 164234612
• PubChem CID: 71752607

理论计算性质

• Acid pKa: 3.8788524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.86207
• LogD (pH = 7.4): 2.2637985
• Log P: 5.4882207
• 摩尔折射率: 71.6464 cm^3
• 极化性: 27.038494 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T535302

Labelled Tolfenamic Acid. Non-steroidal anti-inflammatory drugs (NSAIDs). A derivative of anthranilic acid, related structurally to Mefenamic and Flufenamic acids. Anti-inflammatory, analgesic.

参考文献

• Pentikaeinen, P., et al.: Eur. J. Clin. Pharmacol., 19, 359 (1981)
• Bundscherer, A., et al.: Oncol. Rep., 19, 547 (1981)
• Elwood, P., et al.: Lancet, 373, 1301 (1981)