1-(6-methoxy-1H-1,3-benzodiazol-2-yl)-3,5-dimethyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid

• ChemBase编号: 167722
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1c(cc2c(c1)nc([nH]2)n1c(c(c(=O)c(c1)C)C)C(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)n1cc(C)c(=O)c(c1C(=O)O)C
• InChI: InChI=1S/C16H15N3O4/c1-8-7-19(13(15(21)22)9(2)14(8)20)16-17-11-5-4-10(23-3)6-12(11)18-16/h4-7H,1-3H3,(H,17,18)(H,21,22)
• InChIKey: CDVIAIZPAAQCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-1H-1,3-benzodiazol-2-yl)-3,5-dimethyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• IUPAC传统名: 1-(5-methoxy-3H-1,3-benzodiazol-2-yl)-3,5-dimethyl-4-oxopyridine-2-carboxylic acid
• 别名: OMP-A Ammonium Salt; 1,4-Dihydro-1-(5-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-4-oxo-2-Pyridinecarboxylic Acid Ammonium Salt

登记号

• CAS号: 1227380-90-6
• PubChem SID: 162261855
• PubChem CID: 70891067

理论计算性质

• Acid pKa: 2.8855622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34593186
• LogD (pH = 7.4): -0.8157183
• Log P: 1.8496946
• 摩尔折射率: 84.2761 cm^3
• 极化性: 32.41159 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449595

1,4-Dihydro-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-4-oxo-2-Pyridinecarboxylic Acid is an impurity of Esomeprazole (E668300).

参考文献

• Nalwade, S. et al.: J. Pharmac. Biomed. Anal., 57, 109 (2011)