3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 307950
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)O
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: ONPLCUHLIAMYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoic acid

登记号

• CAS号: 937669-19-7
• MDL号: MFCD08361853

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.108973
• LogD (pH = 7.4): -2.5670223
• Log P: 0.77001345
• 摩尔折射率: 49.7408 cm^3
• 极化性: 18.799253 Å^3
• 极化表面积: 83.31 Å^2