ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate

• ChemBase编号: 814612
• 分子式: C13H11ClN2O3
• 平均质量: 278.69104
• 单一同位素质量: 278.0458199
• SMILES: c1(c(nc(nc1)c1ccc(cc1)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClN2O3/c1-2-19-13(18)10-7-15-11(16-12(10)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
• InChIKey: QRCGEXTZQXTKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate
• 别名: ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate

登记号

• CAS号: 56406-33-8

理论计算性质

• Acid pKa: 12.312908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3644276
• LogD (pH = 7.4): 4.3644233
• Log P: 4.3644285
• 摩尔折射率: 82.0065 cm^3
• 极化性: 27.595314 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

分子性质

产品相关信息

• 纯度: 98%