methyl 5-(trifluoromethyl)pyrimidine-2-carboxylate

• ChemBase编号: 801363
• 分子式: C7H5F3N2O2
• 平均质量: 206.1220096
• 单一同位素质量: 206.03031207
• SMILES: c1(cnc(nc1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-14-6(13)5-11-2-4(3-12-5)7(8,9)10/h2-3H,1H3
• InChIKey: CLEWXSPKFWWHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(trifluoromethyl)pyrimidine-2-carboxylate
• IUPAC传统名: methyl 5-(trifluoromethyl)pyrimidine-2-carboxylate
• 别名: METHYL 5-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.274901
• LogD (pH = 7.4): 1.2749012
• Log P: 1.2749012
• 摩尔折射率: 40.3822 cm^3
• 极化性: 14.534612 Å^3
• 极化表面积: 52.08 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%