1,3-oxazole-4-carboxamide

• ChemBase ID: 287427
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: NC(=O)c1cocn1
• Canonical SMILES: NC(=O)c1cocn1
• InChI: InChI=1S/C4H4N2O2/c5-4(7)3-1-8-2-6-3/h1-2H,(H2,5,7)
• InChIKey: VAELWSLNTRVXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 1,3-oxazole-4-carboxamide
• Synonyms: Oxazole-4-carboxamide

Database IDs

• CAS Number: 23012-15-9
• PubChem SID: 180672958
• PubChem CID: 21651660

CALCULATED PROPERTIES

• Acid pKa: 13.304127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84837216
• LogD (pH = 7.4): -0.8483717
• Log P: -0.84837216
• Molar Refractivity: 25.4738 cm^3
• Polarizability: 9.312486 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%