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

• ChemBase编号: 17047
• 分子式: C8H9NO4
• 平均质量: 183.16136
• 单一同位素质量: 183.05315777
• SMILES: c1(c(=O)n(c(cc1C)O)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc(n(c1=O)C)O
• InChI: InChI=1S/C8H9NO4/c1-4-3-5(10)9(2)7(11)6(4)8(12)13/h3,10H,1-2H3,(H,12,13)
• InChIKey: KHDHZSMTYNPGPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06447016
• PubChem SID: 160980354
• PubChem CID: 6488374

理论计算性质

• Acid pKa: 3.8925056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4059311
• LogD (pH = 7.4): -3.0211968
• Log P: 0.20712389
• 摩尔折射率: 54.5768 cm^3
• 极化性: 16.723381 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false