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

• ChemBase ID: 257767
• Molecular Formular: C10H7F3N2O3S
• Molecular Mass: 292.2343896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-{4-oxothieno[2,3-d]pyrimidin-3-yl}butanoic acid
• Synonyms: 4,4,4-trifluoro-3-(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.026517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13853596
• LogD (pH = 7.4): -1.5202171
• Log P: 1.6247151
• Molar Refractivity: 59.9661 cm^3
• Polarizability: 21.406467 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%