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

• ChemBase编号: 257767
• 分子式: C10H7F3N2O3S
• 平均质量: 292.2343896
• 单一同位素质量: 292.01294775
• SMILES: n1(c(=O)c2c(nc1)scc2)C(C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)n1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C10H7F3N2O3S/c11-10(12,13)6(3-7(16)17)15-4-14-8-5(9(15)18)1-2-19-8/h1-2,4,6H,3H2,(H,16,17)
• InChIKey: QSYOMMZIWSLYBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11505539
• PubChem SID: 164313677
• PubChem CID: 42960580

理论计算性质

• Acid pKa: 4.026517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13853596
• LogD (pH = 7.4): -1.5202171
• Log P: 1.6247151
• 摩尔折射率: 59.9661 cm^3
• 极化性: 21.406467 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 188 - 190°C
• 疏水性(logP): 1.287

产品相关信息

• 纯度: 95%