ethyl 2-oxo-4-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate

• ChemBase编号: 7790
• 分子式: C8H7F3N2O3
• 平均质量: 236.1479896
• 单一同位素质量: 236.04087675
• SMILES: n1c(=O)[nH]cc(c1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(=O)nc1C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c1-2-16-6(14)4-3-12-7(15)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,15)
• InChIKey: NDYMZBLTCALOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo-4-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
• 别名: 5-Ethoxycarbonyl-4-(trifluoromethyl)-pyrimidin-2-(1H)-one

登记号

• CAS号: 154934-97-1
• MDL号: MFCD00052077
• PubChem SID: 160971097
• PubChem CID: 2737148

理论计算性质

• Acid pKa: 7.0971904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0556828
• LogD (pH = 7.4): 0.67652464
• Log P: 1.0652758
• 摩尔折射率: 46.1575 cm^3
• 极化性: 16.98938 Å^3
• 极化表面积: 67.76 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

• 熔点: 176-178°C

安全信息

• TSCA收录: false

产品相关信息

• 纯度: tech