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

• ChemBase编号: 310093
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1(cn(c(cc1=O)C)C)C(=O)O
• Canonical SMILES: Cn1cc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C8H9NO3/c1-5-3-7(10)6(8(11)12)4-9(5)2/h3-4H,1-2H3,(H,11,12)
• InChIKey: WKIVLYSBCFMIPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 33821-59-9
• MDL号: MFCD08282525

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9714109
• LogD (pH = 7.4): -2.655311
• Log P: 0.44611537
• 摩尔折射率: 44.8045 cm^3
• 极化性: 16.03812 Å^3
• 极化表面积: 57.61 Å^2