5-(aminomethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 237516
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(noc(c1)CN)C(=O)N
• Canonical SMILES: NCc1onc(c1)C(=O)N
• InChI: InChI=1S/C5H7N3O2/c6-2-3-1-4(5(7)9)8-10-3/h1H,2,6H2,(H2,7,9)
• InChIKey: PYMWWSDWIWAHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(aminomethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(aminomethyl)-1,2-oxazole-3-carboxamide

Database IDs

• MDL Number: MFCD06804156
• PubChem SID: 164293426
• PubChem CID: 21866463

CALCULATED PROPERTIES

• Acid pKa: 11.743526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.219674
• LogD (pH = 7.4): -1.6620556
• Log P: -1.3799486
• Molar Refractivity: 34.5573 cm^3
• Polarizability: 12.640936 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.712

Product Information

• Purity: 95%