3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxylic acid

• ChemBase ID: 118073
• Molecular Formular: C14H8FNO3
• Molecular Mass: 257.2166232
• Monoisotopic Mass: 257.04882134
• SMILES: c12c(onc2ccc(c1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C14H8FNO3/c15-10-4-1-8(2-5-10)13-11-7-9(14(17)18)3-6-12(11)16-19-13/h1-7H,(H,17,18)
• InChIKey: ZALKVWRSKGRCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxylic acid; 3-(4-fluorophenyl)-2,1-benzisoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16653372
• PubChem SID: 162089858
• PubChem CID: 22434076

CALCULATED PROPERTIES

• Acid pKa: 3.9265156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5004524
• LogD (pH = 7.4): -0.11907644
• Log P: 3.0806296
• Molar Refractivity: 66.0645 cm^3
• Polarizability: 26.761528 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.182
• Hydrophobicity(logP): 3.855

Product Information

• Purity: 95%; 95+%