dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 80461
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1c(c(c(o1)C)C(=O)N)C
• Canonical SMILES: NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C6H8N2O2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3,(H2,7,9)
• InChIKey: GHJOYRMAYLLOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-4-isoxazolecarboxamide; 3,5-Dimethylisoxazole-4-carboxamide

Database IDs

• CAS Number: 74356-30-2
• MDL Number: MFCD02681973
• PubChem SID: 162067581
• PubChem CID: 736478

CALCULATED PROPERTIES

• Acid pKa: 12.883028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4806465
• LogD (pH = 7.4): -0.48063585
• Log P: -0.48063698
• Molar Refractivity: 36.3196 cm^3
• Polarizability: 12.783941 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%