5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 271212
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c11-10(13)8-6-9(14-12-8)7-4-2-1-3-5-7/h1-6H,(H2,11,13)
• InChIKey: ASVXNFGUPSDDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-phenyl-1,2-oxazole-3-carboxamide

Database IDs

• MDL Number: MFCD00464227
• PubChem SID: 164327122
• PubChem CID: 541773

CALCULATED PROPERTIES

• Acid pKa: 12.2776785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1415083
• LogD (pH = 7.4): 1.1415135
• Log P: 1.1415083
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 20.10556 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%