2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase编号: 803714
• 分子式: C7H5F3N2O2
• 平均质量: 206.1220096
• 单一同位素质量: 206.03031207
• SMILES: c1c(nc(nc1C(F)(F)F)CO)C=O
• Canonical SMILES: O=Cc1nc(CO)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-1-4(2-13)11-6(3-14)12-5/h1-2,14H,3H2
• InChIKey: SBVSEJLFFRCLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• IUPAC传统名: 2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• 别名: 2-(HYDROXYMETHYL)-6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

理论计算性质

• Acid pKa: 13.459336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4999169
• LogD (pH = 7.4): 1.4999168
• Log P: 1.4999171
• 摩尔折射率: 40.8494 cm^3
• 极化性: 14.4744625 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%