ethyl 2-(chloromethyl)-6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylate

• ChemBase编号: 244865
• 分子式: C11H11ClN2O4
• 平均质量: 270.66904
• 单一同位素质量: 270.04073452
• SMILES: c12c(nc([nH]c2=O)CCl)oc(c1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C11H11ClN2O4/c1-3-17-11(16)7-5(2)18-10-8(7)9(15)13-6(4-12)14-10/h3-4H2,1-2H3,(H,13,14,15)
• InChIKey: KBXKAUKZZZRMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(chloromethyl)-6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(chloromethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
• 别名: ethyl 2-(chloromethyl)-6-methyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxylate

登记号

• MDL号: MFCD06382868
• PubChem SID: 164300775
• PubChem CID: 2474322

理论计算性质

• Acid pKa: 8.691016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0999194
• LogD (pH = 7.4): 1.0810227
• Log P: 1.100167
• 摩尔折射率: 65.8334 cm^3
• 极化性: 23.797306 Å^3
• 极化表面积: 80.9 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: 197 - 199°C
• 疏水性(logP): 1.146

产品相关信息

• 纯度: 95%