6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 306634
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)O
• Canonical SMILES: Cc1cc(=O)c(c[nH]1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-6(9)5(3-8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: AOJLDZLRTUWFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
• 别名: 6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

登记号

• CAS号: 33821-58-8
• MDL号: MFCD04038153

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4673425
• LogD (pH = 7.4): -3.1083655
• Log P: 0.06306745
• 摩尔折射率: 39.5098 cm^3
• 极化性: 14.216352 Å^3
• 极化表面积: 66.4 Å^2