2-methylpyrimidine-5-carboxylic acid hydrate

• ChemBase编号: 310268
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: c1(C(=O)O)cnc(nc1)C.O
• Canonical SMILES: OC(=O)c1cnc(nc1)C.O
• InChI: InChI=1S/C6H6N2O2.H2O/c1-4-7-2-5(3-8-4)6(9)10;/h2-3H,1H3,(H,9,10);1H2
• InChIKey: SVVDWEDGKRJYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpyrimidine-5-carboxylic acid hydrate
• IUPAC传统名: 2-methylpyrimidine-5-carboxylic acid hydrate
• 别名: 2-methyl-5-pyrimidinecarboxylic acid hydrate

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5344245
• LogD (pH = 7.4): -3.1457863
• Log P: 0.12682562
• 摩尔折射率: 34.6029 cm^3
• 极化性: 12.714768 Å^3
• 极化表面积: 63.08 Å^2