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

• ChemBase编号: 231358
• 分子式: C10H9ClN2O3S
• 平均质量: 272.70806
• 单一同位素质量: 272.00224084
• SMILES: c12c(sc(c1C)C(=O)OC)nc([nH]c2=O)CCl
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C10H9ClN2O3S/c1-4-6-8(14)12-5(3-11)13-9(6)17-7(4)10(15)16-2/h3H2,1-2H3,(H,12,13,14)
• InChIKey: QKBDIXYBZDVMEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03968066
• PubChem SID: 164287268
• PubChem CID: 3838098

理论计算性质

• Acid pKa: 9.2059355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9064819
• LogD (pH = 7.4): 1.900598
• Log P: 1.9065601
• 摩尔折射率: 65.2594 cm^3
• 极化性: 23.767685 Å^3
• 极化表面积: 67.76 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: 276 - 278°C
• 疏水性(logP): 1.216

产品相关信息

• 纯度: 95%