ethyl 6-hydroxy-2-sulfanyl-6-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylate

• ChemBase编号: 280303
• 分子式: C8H9F3N2O3S
• 平均质量: 270.2288696
• 单一同位素质量: 270.02859782
• SMILES: C1(C(=CN=C(N1)S)C(=O)OCC)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C1=CN=C(NC1(O)C(F)(F)F)S
• InChI: InChI=1S/C8H9F3N2O3S/c1-2-16-5(14)4-3-12-6(17)13-7(4,15)8(9,10)11/h3,15H,2H2,1H3,(H2,12,13,17)
• InChIKey: MWXFCSHALQNJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-2-sulfanyl-6-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-sulfanyl-4-(trifluoromethyl)-3H-pyrimidine-5-carboxylate
• 别名: ethyl 6-hydroxy-2-mercapto-6-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD09802208
• PubChem SID: 180665834
• PubChem CID: 17480861

理论计算性质

• Acid pKa: 6.462024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6115038
• LogD (pH = 7.4): 0.86808056
• Log P: 1.6531205
• 摩尔折射率: 54.5683 cm^3
• 极化性: 20.5378 Å^3
• 极化表面积: 70.92 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): -1.068

产品相关信息

• 纯度: 95%