6-hydroxy-2-methylpyrimidine-4-carbaldehyde

• ChemBase编号: 803733
• 分子式: C6H6N2O2
• 平均质量: 138.12404
• 单一同位素质量: 138.04292744
• SMILES: c1c(nc(nc1O)C)C=O
• Canonical SMILES: O=Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C6H6N2O2/c1-4-7-5(3-9)2-6(10)8-4/h2-3H,1H3,(H,7,8,10)
• InChIKey: KNRWKJUMBUUGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-methylpyrimidine-4-carbaldehyde
• IUPAC传统名: 6-hydroxy-2-methylpyrimidine-4-carbaldehyde
• 别名: 6-HYDROXY-2-METHYLPYRIMIDINE-4-CARBALDEHYDE

理论计算性质

• Acid pKa: 11.618407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3838421
• LogD (pH = 7.4): 1.3838279
• Log P: 1.3838537
• 摩尔折射率: 35.8399 cm^3
• 极化性: 12.881836 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%