2-chloro-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 164224
• 分子式: C13H10Cl2N2O
• 平均质量: 281.1373
• 单一同位素质量: 280.01701831
• SMILES: c1cnc(c(c1)C(=O)Nc1c(c(ccc1)Cl)C)Cl
• Canonical SMILES: Cc1c(cccc1Cl)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H10Cl2N2O/c1-8-10(14)5-2-6-11(8)17-13(18)9-4-3-7-16-12(9)15/h2-7H,1H3,(H,17,18)
• InChIKey: KOUWHZOQTCSWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide
• 别名: 2-Chloro-N-(3-chloro-2-methylphenyl)-3-pyridinecarboxamide; 2-Chloro-N-(3-chloro-2-methylphenyl)nicotinamide

登记号

• CAS号: 57841-61-9
• PubChem SID: 162258359
• PubChem CID: 773694

理论计算性质

• Acid pKa: 10.595014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7891417
• LogD (pH = 7.4): 3.7888827
• Log P: 3.7891462
• 摩尔折射率: 75.1467 cm^3
• 极化性: 27.649155 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C365480

An impurity of Clonixine (L488530). Clonixine is a nonsteroidal anti-inflammatory agent used as an analgesic.

参考文献

• Esteve, M.H., et al.: J. High Res. Chromatogr., 13, 445 (1990)