2-[(2,6-dichlorophenyl)amino]benzoic acid

• ChemBase编号: 167116
• 分子式: C13H9Cl2NO2
• 平均质量: 282.12206
• 单一同位素质量: 281.00103389
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H9Cl2NO2/c14-9-5-3-6-10(15)12(9)16-11-7-2-1-4-8(11)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: FAFKIFYBYASEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)amino]benzoic acid
• IUPAC传统名: 2-[(2,6-dichlorophenyl)amino]benzoic acid
• 别名: 2-[(2,6-Dichlorophenyl)amino]benzoic Acid; N-(2,6-Dichlorophenyl)anthranilic Acid; Diclofenac Carboxylic Acid (Diclofenac Metabolite)

登记号

• CAS号: 13625-57-5
• PubChem SID: 162261249
• PubChem CID: 151812

理论计算性质

• Acid pKa: 3.7869465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.86404
• LogD (pH = 7.4): 2.3105154
• Log P: 5.578844
• 摩尔折射率: 71.41 cm^3
• 极化性: 27.179451 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

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 216-218°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D435670

Diclofenac-13C6 Sodium Salt13C Labelled Diclofenac Sodium Salt is a known nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor.

参考文献

• Duffy, J.C., et al.: J. Pharm. Pharmacol., 48, 883 (1996)
• Oza, V., et al.: J. Med. Chem., 45, 321 (1996)
• Bajaj, S., et al.: Bioorg. Med. Chem., 12, 3695 (1996)
• Teffera, Y., et al.: Drug Metabolism Lett., 2, 35 (1996)