ethyl 4-(2-fluorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 44097
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: C1(=C(N(C(=O)NC1c1c(F)cccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F
• InChI: InChI=1S/C15H17FN2O3/c1-4-21-14(19)12-9(2)18(3)15(20)17-13(12)10-7-5-6-8-11(10)16/h5-8,13H,4H2,1-3H3,(H,17,20)
• InChIKey: OYUWXQQQRHNYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-fluorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(2-fluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• 别名: Ethyl 4-(2-fluorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

登记号

• MDL号: MFCD00548101
• PubChem SID: 162048860
• PubChem CID: 2830427

理论计算性质

• Acid pKa: 12.60896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6066803
• LogD (pH = 7.4): 1.606678
• Log P: 1.6066804
• 摩尔折射率: 76.547 cm^3
• 极化性: 28.762045 Å^3
• 极化表面积: 58.64 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: 157 - 159 °C; 157-159°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%