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

• ChemBase编号: 19333
• 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)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C9H11NO4/c1-6-4-7(11)5-8(12)10(6)3-2-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
• InChIKey: QTULSHJBUBOZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC传统名: 3-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)propanoic acid
• 别名: 3-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid; 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid; 3-(4-Hydroxy-6-methyl-2-oxo-2H-pyridin-1-yl)-propionic acid

登记号

• MDL号: MFCD08568507
• PubChem SID: 160982640
• PubChem CID: 54713301

理论计算性质

• Acid pKa: 4.2408037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5216582
• LogD (pH = 7.4): -3.2553298
• Log P: -0.24140684
• 摩尔折射率: 51.4374 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: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 174°C
• 疏水性(logP): 0.184

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds