ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 233192
• 分子式: C12H13ClN2O3S
• 平均质量: 300.76122
• 单一同位素质量: 300.03354097
• SMILES: c12c(c(c(s2)C(=O)OCC)C)c(=O)[nH]c(n1)C(Cl)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C(Cl)C
• InChI: InChI=1S/C12H13ClN2O3S/c1-4-18-12(17)8-5(2)7-10(16)14-9(6(3)13)15-11(7)19-8/h6H,4H2,1-3H3,(H,14,15,16)
• InChIKey: CDMCPVASTXPGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD04635861
• PubChem SID: 164289102
• PubChem CID: 3865645

理论计算性质

• Acid pKa: 9.15303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8320441
• LogD (pH = 7.4): 2.8254058
• Log P: 2.832132
• 摩尔折射率: 74.5019 cm^3
• 极化性: 27.395348 Å^3
• 极化表面积: 67.76 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: 167 - 169°C
• 疏水性(logP): 2.274

产品相关信息

• 纯度: 95%