ethyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232923
• 分子式: C11H10Cl2N2O2S
• 平均质量: 305.1803
• 单一同位素质量: 303.98400393
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CCl
• InChI: InChI=1S/C11H10Cl2N2O2S/c1-3-17-11(16)8-5(2)7-9(13)14-6(4-12)15-10(7)18-8/h3-4H2,1-2H3
• InChIKey: HEOJTPYNBOSOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD03988746
• PubChem SID: 164288833
• PubChem CID: 2435347

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.281349
• LogD (pH = 7.4): 4.281349
• Log P: 4.281349
• 摩尔折射率: 72.8579 cm^3
• 极化性: 27.86375 Å^3
• 极化表面积: 52.08 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 - 170°C
• 疏水性(logP): 3.197

产品相关信息

• 纯度: 95%