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

• ChemBase编号: 31628
• 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(cc1C)C)CC)C(=O)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-4-11-7(3)5-6(2)8(9(11)12)10(13)14/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: IBBHEXXKVUJJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid
• 别名: 1-Ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid; 1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

登记号

• CAS号: 24667-06-9
• MDL号: MFCD06447022
• PubChem SID: 160994935
• PubChem CID: 30533041

理论计算性质

• Acid pKa: 4.2634654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6287925
• LogD (pH = 7.4): -2.3592641
• Log P: 0.630023
• 摩尔折射率: 53.866 cm^3
• 极化性: 19.693323 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 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