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

• ChemBase ID: 253406
• Molecular Formular: C8H9F3N2O3
• Molecular Mass: 238.1638696
• Monoisotopic Mass: 238.05652682
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)
• InChIKey: KCIGUBFLIUQBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07348695
• PubChem SID: 164309316
• PubChem CID: 16227801

CALCULATED PROPERTIES

• Acid pKa: 3.7510064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1316416
• LogD (pH = 7.4): -2.6304972
• Log P: -0.93276125
• Molar Refractivity: 45.9965 cm^3
• Polarizability: 17.211637 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.374

Product Information

• Purity: 95%