2-(hydroxymethyl)-6-methylpyrimidine-4-carbaldehyde

• ChemBase编号: 803670
• 分子式: C7H8N2O2
• 平均质量: 152.15062
• 单一同位素质量: 152.05857751
• SMILES: c1c(nc(nc1C)CO)C=O
• Canonical SMILES: OCc1nc(C=O)cc(n1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-2-6(3-10)9-7(4-11)8-5/h2-3,11H,4H2,1H3
• InChIKey: HROAEVQHMNWORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-methylpyrimidine-4-carbaldehyde
• IUPAC传统名: 2-(hydroxymethyl)-6-methylpyrimidine-4-carbaldehyde
• 别名: 2-(HYDROXYMETHYL)-6-METHYLPYRIMIDINE-4-CARBALDEHYDE

理论计算性质

• Acid pKa: 13.507914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43520224
• LogD (pH = 7.4): 0.43520764
• Log P: 0.43520805
• 摩尔折射率: 39.8392 cm^3
• 极化性: 14.712839 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%