ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 42184
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)C
• InChI: InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(3)16-15(19)17-13(12)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H2,16,17,19)
• InChIKey: KTAAWYJATJFYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-6-(4-methylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• 别名: Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

登记号

• CAS号: 299949-24-9
• MDL号: MFCD00719779
• PubChem SID: 162046947
• PubChem CID: 296187

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 极化性: 28.97048 Å^3
• 极化表面积: 67.43 Å^2
• Acid pKa: 12.66453
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7537237
• LogD (pH = 7.4): 1.7537216
• Log P: 1.7537237
• 摩尔折射率: 76.4751 cm^3

分子性质

理化性质

• 熔点: 218 - 219 °C; 218-219°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%