3-(azidomethyl)-5-(furan-2-yl)-1,2-oxazole

• ChemBase ID: 242316
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c1(cc(no1)CN=[N+]=[N-])c1occc1
• Canonical SMILES: [N-]=[N+]=NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C8H6N4O2/c9-12-10-5-6-4-8(14-11-6)7-2-1-3-13-7/h1-4H,5H2
• InChIKey: IHGPNHLLWNXNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14652457
• PubChem SID: 164298226
• PubChem CID: 57696210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98568517
• LogD (pH = 7.4): 0.9856852
• Log P: 1.0997308
• Molar Refractivity: 47.4908 cm^3
• Polarizability: 18.286957 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.727

Product Information

• Purity: 95%