1,2-oxazole-5-carboxamide

• ChemBase ID: 86542
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: n1ccc(o1)C(=O)N
• Canonical SMILES: NC(=O)c1ccno1
• InChI: InChI=1S/C4H4N2O2/c5-4(7)3-1-2-6-8-3/h1-2H,(H2,5,7)
• InChIKey: DSIBSRXKQRYPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89032-77-9
• MDL Number: MFCD00276986
• PubChem SID: 162073658
• PubChem CID: 7020483

CALCULATED PROPERTIES

• Acid pKa: 10.900717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8915659
• LogD (pH = 7.4): -0.89144504
• Log P: -0.89156735
• Molar Refractivity: 26.4559 cm^3
• Polarizability: 9.316977 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant