5-(azidomethyl)-2H-1,3-benzodioxole

• ChemBase ID: 243155
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [N+](=[N-])=NCc1cc2c(OCO2)cc1
• Canonical SMILES: [N-]=[N+]=NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7N3O2/c9-11-10-4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2
• InChIKey: QSHUJEPDPWZZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azidomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(azidomethyl)-2H-1,3-benzodioxole
• Synonyms: 5-(azidomethyl)-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD14652390
• PubChem SID: 164299065
• PubChem CID: 10943002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5354283
• LogD (pH = 7.4): 1.5354283
• Log P: 1.6494739
• Molar Refractivity: 44.9333 cm^3
• Polarizability: 16.941647 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%