methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

• ChemBase编号: 795943
• 分子式: C13H9F3N2O2
• 平均质量: 282.2179696
• 单一同位素质量: 282.0616122
• SMILES: c1(cnc(nc1)c1ccc(cc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2/c1-20-12(19)9-6-17-11(18-7-9)8-2-4-10(5-3-8)13(14,15)16/h2-7H,1H3
• InChIKey: PQKZJOYIWRKRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
• 别名: 5-Pyrimidinecarboxylic acid, 2-[4-(trifluoromethyl)phenyl]-, methyl ester

登记号

• CAS号: 871251-66-0

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.331854
• LogD (pH = 7.4): 3.3318553
• Log P: 3.3318555
• 摩尔折射率: 76.1324 cm^3
• 极化性: 24.387121 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%