ethyl 3-chloro-7-(trifluoromethyl)quinoxaline-2-carboxylate

• ChemBase编号: 802267
• 分子式: C12H8ClF3N2O2
• 平均质量: 304.6523296
• 单一同位素质量: 304.02263985
• SMILES: c1(cc2c(cc1)nc(c(n2)C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2cc(ccc2nc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O2/c1-2-20-11(19)9-10(13)18-7-4-3-6(12(14,15)16)5-8(7)17-9/h3-5H,2H2,1H3
• InChIKey: HVKRJNYDONQJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-chloro-7-(trifluoromethyl)quinoxaline-2-carboxylate
• IUPAC传统名: ethyl 3-chloro-7-(trifluoromethyl)quinoxaline-2-carboxylate
• 别名: ETHYL 3-CHLORO-7-(TRIFLUOROMETHYL)QUINOXALINE-2-CARBOXYLATE

登记号

• CAS号: 194423-79-5

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.547284
• LogD (pH = 7.4): 3.547284
• Log P: 3.547284
• 摩尔折射率: 65.6921 cm^3
• 极化性: 25.518791 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%