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

• ChemBase编号: 231454
• 分子式: C10H8Cl2N2O2S
• 平均质量: 291.15372
• 单一同位素质量: 289.96835387
• SMILES: c12c(sc(c1C)C(=O)OC)nc(nc2Cl)CCl
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(Cl)nc(n2)CCl
• InChI: InChI=1S/C10H8Cl2N2O2S/c1-4-6-8(12)13-5(3-11)14-9(6)17-7(4)10(15)16-2/h3H2,1-2H3
• InChIKey: XJPXUXFOCBPDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 4-Chloro-2-chloromethyl-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester

登记号

• MDL号: MFCD03970796
• PubChem SID: 164287364
• PubChem CID: 2405874

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.931565
• LogD (pH = 7.4): 3.931565
• Log P: 3.931565
• 摩尔折射率: 68.1093 cm^3
• 极化性: 26.044945 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 125 - 127°C
• 疏水性(logP): 2.668

产品相关信息

• 纯度: 95%