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

• ChemBase编号: 280304
• 分子式: C8H7F3N2O2S
• 平均质量: 252.2135896
• 单一同位素质量: 252.01803313
• SMILES: c1(c(C(F)(F)F)nc(nc1)S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)S
• InChI: InChI=1S/C8H7F3N2O2S/c1-2-15-6(14)4-3-12-7(16)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,16)
• InChIKey: YVOZRBINFRMMKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03425966
• PubChem SID: 180665835
• PubChem CID: 2808056

理论计算性质

• Acid pKa: 8.280467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.44502
• LogD (pH = 7.4): 2.3941252
• Log P: 2.4457123
• 摩尔折射率: 53.0537 cm^3
• 极化性: 19.324615 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

理化性质

• 疏水性(logP): 2.139

产品相关信息

• 纯度: 95%