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

• ChemBase编号: 164448
• 分子式: C13H11ClN2O2
• 平均质量: 262.69164
• 单一同位素质量: 262.05090528
• SMILES: c1cnc(c(c1)C(=O)Nc1c(c(ccc1)Cl)C)O
• Canonical SMILES: Cc1c(cccc1Cl)NC(=O)c1cccnc1O
• InChI: InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-13(18)9-4-3-7-15-12(9)17/h2-7H,1H3,(H,15,17)(H,16,18)
• InChIKey: KVTKEWXOVCIZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-(3-Chloro-2-methylphenyl)-1,2-dihydro-2-oxo-3-pyridinecarboxamide; N-(3-Chloro-2-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide; N-(3-Chloro-2-methylphenyl)-2-hydroxynicotinamide

登记号

• CAS号: 72646-00-5
• PubChem SID: 162258583
• PubChem CID: 14671032

理论计算性质

• Acid pKa: 9.714524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2557755
• LogD (pH = 7.4): 3.2537558
• Log P: 3.2558165
• 摩尔折射率: 71.575 cm^3
• 极化性: 26.304754 Å^3
• 极化表面积: 62.22 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 - C369440

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

参考文献

• Ting, P., et al.: J. Med. Chem., 33, 2697 (1990)