methyl 7-hydroxy-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

• ChemBase编号: 115172
• 分子式: C9H8N2O4S
• 平均质量: 240.23582
• 单一同位素质量: 240.02047775
• SMILES: n12c(nc(c(c1=O)C(=O)OC)O)scc2C
• Canonical SMILES: COC(=O)c1c(O)nc2n(c1=O)c(C)cs2
• InChI: InChI=1S/C9H8N2O4S/c1-4-3-16-9-10-6(12)5(8(14)15-2)7(13)11(4)9/h3,12H,1-2H3
• InChIKey: INYNIXIUJPPTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-hydroxy-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• 别名: methyl 7-hydroxy-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD11986394
• PubChem SID: 162099982
• PubChem CID: 45496396

理论计算性质

• Acid pKa: 6.028133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.07904
• LogD (pH = 7.4): -0.19518332
• Log P: 1.1917385
• 摩尔折射率: 67.7563 cm^3
• 极化性: 21.922688 Å^3
• 极化表面积: 79.2 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

• 分配系数: 0.182

产品相关信息

• 纯度: 95+%