3-(4-chloro-3-formyl-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase编号: 121263
• 分子式: C10H10ClNO4
• 平均质量: 243.6437
• 单一同位素质量: 243.02983549
• SMILES: c1(c(=O)n(c(cc1Cl)C)CCC(=O)O)C=O
• Canonical SMILES: O=Cc1c(Cl)cc(n(c1=O)CCC(=O)O)C
• InChI: InChI=1S/C10H10ClNO4/c1-6-4-8(11)7(5-13)10(16)12(6)3-2-9(14)15/h4-5H,2-3H2,1H3,(H,14,15)
• InChIKey: CZYJUSSRFVKLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-3-formyl-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC传统名: 3-(4-chloro-3-formyl-6-methyl-2-oxopyridin-1-yl)propanoic acid
• 别名: 3-(4-chloro-3-formyl-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid

登记号

• PubChem SID: 162215616
• PubChem CID: 52900712

理论计算性质

• Acid pKa: 4.0343966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3816571
• LogD (pH = 7.4): -3.0441794
• Log P: 0.09482999
• 摩尔折射率: 59.4102 cm^3
• 极化性: 21.750664 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true