ethyl 4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 29828
• 分子式: C9H9F3N2O2
• 平均质量: 234.1751696
• 单一同位素质量: 234.0616122
• SMILES: c1(nc(c(cn1)C(=O)OCC)C)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-3-16-7(15)6-4-13-8(9(10,11)12)14-5(6)2/h4H,3H2,1-2H3
• InChIKey: LYEKBQSEKSEXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: Ethyl 2-(trifluoromethyl)-4-methyl-5-pyrimidine carboxylate

登记号

• CAS号: 306960-67-8
• MDL号: MFCD07367386
• PubChem SID: 160993135
• PubChem CID: 10609709

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.225413
• LogD (pH = 7.4): 2.225413
• Log P: 2.225413
• 摩尔折射率: 49.7223 cm^3
• 极化性: 18.001675 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%