4,5-diethyl 2-(chloromethyl)pyrimidine-4,5-dicarboxylate

• ChemBase编号: 801994
• 分子式: C11H13ClN2O4
• 平均质量: 272.68492
• 单一同位素质量: 272.05638459
• SMILES: c1(c(nc(nc1)CCl)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(CCl)ncc1C(=O)OCC
• InChI: InChI=1S/C11H13ClN2O4/c1-3-17-10(15)7-6-13-8(5-12)14-9(7)11(16)18-4-2/h6H,3-5H2,1-2H3
• InChIKey: DTQWWECRINWGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-diethyl 2-(chloromethyl)pyrimidine-4,5-dicarboxylate
• IUPAC传统名: 4,5-diethyl 2-(chloromethyl)pyrimidine-4,5-dicarboxylate
• 别名: DIETHYL 2-(CHLOROMETHYL)PYRIMIDINE-4,5-DICARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9295231
• LogD (pH = 7.4): 1.9295231
• Log P: 1.9295231
• 摩尔折射率: 65.2757 cm^3
• 极化性: 24.915653 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%