5-(4-phenylphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 114141
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1(noc(c1)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-16(19)14-10-15(20-17-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,18,19)
• InChIKey: BNXVUFWYOPFLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-phenylphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-biphenyl-4-ylisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377150
• PubChem SID: 162100204
• PubChem CID: 28605672

CALCULATED PROPERTIES

• Acid pKa: 3.9059584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.995723
• LogD (pH = 7.4): 0.3851733
• Log P: 3.5956762
• Molar Refractivity: 74.5341 cm^3
• Polarizability: 30.580383 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.972

Product Information

• Purity: 95+%