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

• ChemBase编号: 19348
• 分子式: C10H13NO4
• 平均质量: 211.21452
• 单一同位素质量: 211.0844579
• SMILES: c1(=O)n(c(cc(c1)O)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C10H13NO4/c1-7-5-8(12)6-9(13)11(7)4-2-3-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
• InChIKey: WGBSTJVDAMNUSH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 685862-22-0
• MDL号: MFCD05256482
• PubChem SID: 160982655
• PubChem CID: 54692231

理论计算性质

• Acid pKa: 4.3485007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.132125
• LogD (pH = 7.4): -2.8873231
• Log P: 0.04725436
• 摩尔折射率: 56.1924 cm^3
• 极化性: 20.362818 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds