1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 308482
• 分子式: C9H11NO3
• 平均质量: 181.18854
• 单一同位素质量: 181.07389322
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)O
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-3-10-6(2)4-5-7(8(10)11)9(12)13/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: QFHVANSXTMCUEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1119446-11-5
• MDL号: MFCD12198442

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9418527
• LogD (pH = 7.4): -2.6538308
• Log P: 0.3866617
• 摩尔折射率: 49.584 cm^3
• 极化性: 17.864101 Å^3
• 极化表面积: 57.61 Å^2