6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 308437
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)O
• InChI: InChI=1S/C10H13NO3/c1-4-8-6(2)5-7(10(13)14)9(12)11(8)3/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: TYOHYLWEDVTHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxylic acid
• 别名: 6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

登记号

• CAS号: 1123169-29-8
• MDL号: MFCD12030938

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45405298
• LogD (pH = 7.4): -2.1866968
• Log P: 0.79573745
• 摩尔折射率: 53.6414 cm^3
• 极化性: 19.693323 Å^3
• 极化表面积: 57.61 Å^2