4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoic acid

• ChemBase ID: 263120
• Molecular Formular: C8H8F3NO3S
• Molecular Mass: 255.2142296
• Monoisotopic Mass: 255.01769878
• SMILES: C(c1nc(cs1)C)(C(F)(F)F)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1scc(n1)C)O
• InChI: InChI=1S/C8H8F3NO3S/c1-4-3-16-6(12-4)7(15,2-5(13)14)8(9,10)11/h3,15H,2H2,1H3,(H,13,14)
• InChIKey: HSKUOTMNACHDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoic acid
• Synonyms: 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD13195976
• PubChem SID: 164319030
• PubChem CID: 45792245

CALCULATED PROPERTIES

• Acid pKa: 4.081835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40746376
• LogD (pH = 7.4): -2.0873723
• Log P: 1.0272319
• Molar Refractivity: 47.9449 cm^3
• Polarizability: 18.242325 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%