6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 121986
• 分子式: C7H7NO4
• 平均质量: 169.13478
• 单一同位素质量: 169.03750771
• SMILES: c1(c(=O)[nH]c(cc1C)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc([nH]c1=O)O
• InChI: InChI=1S/C7H7NO4/c1-3-2-4(9)8-6(10)5(3)7(11)12/h2H,1H3,(H,11,12)(H2,8,9,10)
• InChIKey: ZZNZFBULEPJXCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216339
• PubChem CID: 5384549

理论计算性质

• Acid pKa: 3.7708206
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7470872
• LogD (pH = 7.4): -3.3043358
• Log P: -0.01655217
• 摩尔折射率: 49.6801 cm^3
• 极化性: 14.911116 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true