diphenyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 272542
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1(nc(oc1c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(oc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)
• InChIKey: YKZSHSBBYKLXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: diphenyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 2,5-diphenyl-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09812894
• PubChem SID: 164328452
• PubChem CID: 15307665

CALCULATED PROPERTIES

• Acid pKa: 3.9074686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9520602
• LogD (pH = 7.4): 0.3408454
• Log P: 3.5505672
• Molar Refractivity: 83.7669 cm^3
• Polarizability: 29.89241 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 3.571

Product Information

• Purity: 95%