5-(hydroxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 798763
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: o1nc(cc1CO)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(on1)CO
• InChI: InChI=1S/C6H8N2O3/c1-7-6(10)5-2-4(3-9)11-8-5/h2,9H,3H2,1H3,(H,7,10)
• InChIKey: NUNULGLALWOMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(hydroxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-(hydroxymethyl)-n-methyl-1,2-oxazole-3-carboxamide; 5-(hydroxymethyl)-n-methylisoxazole-3-carboxamide

Database IDs

• CAS Number: 210641-15-9

CALCULATED PROPERTIES

• Acid pKa: 12.033991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0493909
• LogD (pH = 7.4): -1.0493997
• Log P: -1.0493908
• Molar Refractivity: 37.7965 cm^3
• Polarizability: 13.628326 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%