5-(azidomethyl)-3-methyl-1,2-oxazole

• ChemBase ID: 242372
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: [N+](=[N-])=NCc1onc(c1)C
• Canonical SMILES: [N-]=[N+]=NCc1cc(no1)C
• InChI: InChI=1S/C5H6N4O/c1-4-2-5(10-8-4)3-7-9-6/h2H,3H2,1H3
• InChIKey: USSCVZMTQCJABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azidomethyl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-(azidomethyl)-3-methyl-1,2-oxazole
• Synonyms: 5-(azidomethyl)-3-methyl-1,2-oxazole

Database IDs

• MDL Number: MFCD14652306
• PubChem SID: 164298282
• PubChem CID: 21218573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32810715
• LogD (pH = 7.4): 0.32811147
• Log P: 0.44215718
• Molar Refractivity: 35.0774 cm^3
• Polarizability: 12.286838 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%