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

• ChemBase ID: 797525
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: o1nc(cc1C(=O)N)C
• Canonical SMILES: Cc1cc(on1)C(=O)N
• InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(6)8)9-7-3/h2H,1H3,(H2,6,8)
• InChIKey: MMHCFPWSEIVWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-1,2-oxazole-5-carboxamide
• Synonyms: 3-Methylisoxazole-5-carboxaMide

Database IDs

• CAS Number: 38955-11-2

CALCULATED PROPERTIES

• Acid pKa: 10.951543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7601971
• LogD (pH = 7.4): -0.7600884
• Log P: -0.7601972
• Molar Refractivity: 31.0474 cm^3
• Polarizability: 11.0473 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%