2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase编号: 236290
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: n1(c(=O)cc(cc1C)O)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(C)cc(cc1=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-5-3-7(11)4-8(12)10(5)6(2)9(13)14/h3-4,6,11H,1-2H3,(H,13,14)
• InChIKey: FKYJREKCAWKWJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08758460
• PubChem SID: 164292200
• PubChem CID: 54716503

理论计算性质

• Acid pKa: 3.7789195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6323223
• LogD (pH = 7.4): -3.190297
• Log P: 0.09034466
• 摩尔折射率: 51.2319 cm^3
• 极化性: 18.540998 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 258 - 260°C
• 疏水性(logP): 0.448

产品相关信息

• 纯度: 95%