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

• ChemBase编号: 273477
• 分子式: C9H13ClN2O3
• 平均质量: 232.66412
• 单一同位素质量: 232.06146997
• SMILES: C1(=C(NC(=O)NC1CCl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1CCl
• InChI: InChI=1S/C9H13ClN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h6H,3-4H2,1-2H3,(H2,11,12,14)
• InChIKey: LNXYTDACAVHJLJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18785484
• PubChem SID: 164329387
• PubChem CID: 12211499

理论计算性质

• Acid pKa: 12.255843
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.18031901
• LogD (pH = 7.4): 0.18031372
• Log P: 0.18031909
• 摩尔折射率: 56.1646 cm^3
• 极化性: 21.414938 Å^3
• 极化表面积: 67.43 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: 169 - 171°C
• 疏水性(logP): 1.707

产品相关信息

• 纯度: 95%