1,3-oxazole-2-carboxamide

• ChemBase ID: 811996
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: o1c(ncc1)C(=O)N
• Canonical SMILES: NC(=O)c1ncco1
• InChI: InChI=1S/C4H4N2O2/c5-3(7)4-6-1-2-8-4/h1-2H,(H2,5,7)
• InChIKey: PLCMVACJJSYDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-2-carboxamide
• IUPAC Traditional name: 1,3-oxazole-2-carboxamide
• Synonyms: OXAZOLE-2-CARBOXYLIC ACID AMIDE

Database IDs

• CAS Number: 884539-45-1

CALCULATED PROPERTIES

• Acid pKa: 11.6547785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85667735
• LogD (pH = 7.4): -0.8566561
• Log P: -0.8566776
• Molar Refractivity: 25.323 cm^3
• Polarizability: 9.315867 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%