2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 309472
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)O
• Canonical SMILES: Cc1c(C(=O)O)c(=O)cc([nH]1)C
• InChI: InChI=1S/C8H9NO3/c1-4-3-6(10)7(8(11)12)5(2)9-4/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: SXBRRFLLEOHXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 2,6-dimethyl-4-oxo-1H-pyridine-3-carboxylic acid
• 别名: 2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid

登记号

• CAS号: 52403-25-5
• MDL号: MFCD17078889

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1618085
• LogD (pH = 7.4): -2.8424416
• Log P: 0.26514015
• 摩尔折射率: 45.3289 cm^3
• 极化性: 16.03812 Å^3
• 极化表面积: 66.4 Å^2