3-(1,3-benzoxazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 263426
• Molecular Formular: C11H8F3NO4
• Molecular Mass: 275.1807296
• Monoisotopic Mass: 275.0405424
• SMILES: c1(C(C(F)(F)F)(CC(=O)O)O)nc2c(o1)cccc2
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1nc2c(o1)cccc2)O
• InChI: InChI=1S/C11H8F3NO4/c12-11(13,14)10(18,5-8(16)17)9-15-6-3-1-2-4-7(6)19-9/h1-4,18H,5H2,(H,16,17)
• InChIKey: LCWVRLZLXCGRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: 3-(1,3-benzoxazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD13196078
• PubChem SID: 164319336
• PubChem CID: 45792333

CALCULATED PROPERTIES

• Acid pKa: 4.4204736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47087893
• LogD (pH = 7.4): -1.2956347
• Log P: 1.5836886
• Molar Refractivity: 54.8101 cm^3
• Polarizability: 21.866709 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%