ethyl 4-formyl-6-(trifluoromethyl)pyrimidine-2-carboxylate

• ChemBase编号: 803713
• 分子式: C9H7F3N2O3
• 平均质量: 248.1586896
• 单一同位素质量: 248.04087675
• SMILES: c1c(nc(nc1C(F)(F)F)C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)c1nc(C=O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O3/c1-2-17-8(16)7-13-5(4-15)3-6(14-7)9(10,11)12/h3-4H,2H2,1H3
• InChIKey: RNOHCYUAZVSOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-formyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
• IUPAC传统名: ethyl 4-formyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
• 别名: ETHYL 4-FORMYL-6-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4940047
• LogD (pH = 7.4): 2.4940047
• Log P: 2.4940047
• 摩尔折射率: 50.9576 cm^3
• 极化性: 18.286625 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%