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

• ChemBase编号: 122503
• 分子式: C9H7ClN2O3S
• 平均质量: 258.68148
• 单一同位素质量: 257.98659077
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CCl
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C9H7ClN2O3S/c1-3-5-7(13)11-4(2-10)12-8(5)16-6(3)9(14)15/h2H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: LEFPWGKCGSSLRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263124
• PubChem SID: 162216856
• PubChem CID: 2113254

理论计算性质

• Acid pKa: 3.1460035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7682498
• LogD (pH = 7.4): -1.8989589
• Log P: 1.560666
• 摩尔折射率: 60.4903 cm^3
• 极化性: 21.732628 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 322 - 324°C
• 疏水性(logP): 0.952

产品相关信息

• 纯度: 95%