2-[(2,6-dichloro-3-methylphenyl)amino](2H4)benzoic acid

• ChemBase编号: 172577
• 分子式: C14H11Cl2NO2
• 平均质量: 296.14864
• 单一同位素质量: 295.01668396
• SMILES: N(c1c(ccc(c1Cl)C)Cl)c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C
• InChI: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
• InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichloro-3-methylphenyl)amino](^2H₄)benzoic acid
• IUPAC传统名: 2-[(2,6-dichloro-3-methylphenyl)amino](^2H₄)benzoic acid
• 别名: 2-[(2,6-Dichloro-3-methylphenyl)amino]benzoic Acid-d4; N-(2,6-Dichloro-m-tolyl)anthranilic Acid-d4; N-(3-Methyl-2,6-dichlorophenyl)anthranilic Acid-d4; Arquel-d4; INF 4668-d4; NSC 95309-d4; Meclofenamic Acid-d4

登记号

• CAS号: 1185072-18-7
• PubChem SID: 164228487
• PubChem CID: 46782107

理论计算性质

• Acid pKa: 3.78693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.377445
• LogD (pH = 7.4): 2.8239293
• Log P: 6.092265
• 摩尔折射率: 76.4512 cm^3
• 极化性: 28.951963 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: Water
• 外观: Pale Beige Solid
• 熔点: 246-249°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M202752

Anti-inflammatory; antipyretic.

参考文献

• Juby, et al.: J. Med. Chem., 11, 111 (1968)
• Winder, et al.: J. Pharmacol. Exp. Ther., 148, 422 (1968)
• Rees, M.C.P., et al.: Lancet, 2, 541 (1968)