5-tert-butyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 53572
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(noc(c1)C(C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)c1noc(c1)C(C)(C)C
• InChI: InChI=1S/C8H12N2O2/c1-8(2,3)6-4-5(7(9)11)10-12-6/h4H,1-3H3,(H2,9,11)
• InChIKey: COLGDTYRVFYBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-tert-butyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-tert-Butyl-3-isoxazolecarboxamide

Database IDs

• MDL Number: MFCD16885707
• PubChem SID: 162058335
• PubChem CID: 13309591

CALCULATED PROPERTIES

• Acid pKa: 13.355247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0393392
• LogD (pH = 7.4): 1.0393397
• Log P: 1.0393392
• Molar Refractivity: 44.7498 cm^3
• Polarizability: 16.499825 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false