2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetic acid

• ChemBase编号: 123755
• 分子式: C8H6N2O3S
• 平均质量: 210.20984
• 单一同位素质量: 210.00991306
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C8H6N2O3S/c11-6(12)3-10-4-9-5-1-2-14-7(5)8(10)13/h1-2,4H,3H2,(H,11,12)
• InChIKey: BTEYBHXIMULYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetic acid
• IUPAC传统名: {4-oxothieno[3,2-d]pyrimidin-3-yl}acetic acid
• 别名: 2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetic acid; (4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• CAS号: 16290-53-2
• MDL号: MFCD11641797
• PubChem SID: 162218108
• PubChem CID: 39732423

理论计算性质

• Acid pKa: 3.2635956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8906353
• LogD (pH = 7.4): -3.096867
• Log P: 0.18302993
• 摩尔折射率: 50.7706 cm^3
• 极化性: 18.065928 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