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

• ChemBase编号: 43784
• 分子式: C8H7F3N2O3
• 平均质量: 236.1479896
• 单一同位素质量: 236.04087675
• SMILES: c1(cnc(nc1O)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c1-2-16-6(15)4-3-12-7(8(9,10)11)13-5(4)14/h3H,2H2,1H3,(H,12,13,14)
• InChIKey: QTKCIBZWYLMGRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 343-67-9
• MDL号: MFCD01571344
• PubChem SID: 162048547
• PubChem CID: 5063336

理论计算性质

• Log P: 3.0216098
• 摩尔折射率: 47.4252 cm^3
• 极化性: 17.03038 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.840767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0216095
• LogD (pH = 7.4): 3.0215945

分子性质

理化性质

• 熔点: 315 - 316 °C; 315-316°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%