ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 44098
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(2)17(3)15(19)16-13(12)11-8-6-5-7-9-11/h5-9,13H,4H2,1-3H3,(H,16,19)
• InChIKey: GRZXAQPDZOWXCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 50628-42-7
• MDL号: MFCD00205132
• PubChem SID: 162048861
• PubChem CID: 607408

理论计算性质

• Acid pKa: 13.454376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4639784
• LogD (pH = 7.4): 1.463978
• Log P: 1.4639784
• 摩尔折射率: 76.3306 cm^3
• 极化性: 29.046402 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: 175 - 176 °C; 175-176°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%