2-{6,7-dimethyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid

• ChemBase编号: 115234
• 分子式: C10H12N2O3S
• 平均质量: 240.27888
• 单一同位素质量: 240.05686325
• SMILES: n12c(nc(c(c1=O)C)C)SCC2CC(=O)O
• Canonical SMILES: Cc1c(C)nc2n(c1=O)C(CC(=O)O)CS2
• InChI: InChI=1S/C10H12N2O3S/c1-5-6(2)11-10-12(9(5)15)7(4-16-10)3-8(13)14/h7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: VETNCOCDGBDTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6,7-dimethyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• IUPAC传统名: {6,7-dimethyl-5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• 别名: (6,7-Dimethyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetic acid

登记号

• MDL号: MFCD11986422
• PubChem SID: 162101247
• PubChem CID: 44116706

理论计算性质

• Acid pKa: 4.1005564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3835295
• LogD (pH = 7.4): -2.0689046
• Log P: 1.0296887
• 摩尔折射率: 61.0303 cm^3
• 极化性: 23.074562 Å^3
• 极化表面积: 69.97 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: 0.167

产品相关信息

• 纯度: 95+%