1-(2-azidoethyl)-1H-1,3-benzodiazole

• ChemBase ID: 244602
• Molecular Formular: C9H9N5
• Molecular Mass: 187.20126
• Monoisotopic Mass: 187.08579531
• SMILES: n1cn(c2c1cccc2)CCN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCCn1cnc2c1cccc2
• InChI: InChI=1S/C9H9N5/c10-13-12-5-6-14-7-11-8-3-1-2-4-9(8)14/h1-4,7H,5-6H2
• InChIKey: OTHSIBYYPPIMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-azidoethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(2-azidoethyl)-1,3-benzodiazole
• Synonyms: 1-(2-azidoethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD14658373
• PubChem SID: 164300512
• PubChem CID: 61396459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4993769
• LogD (pH = 7.4): 1.4993769
• Log P: 1.6134225
• Molar Refractivity: 52.45 cm^3
• Polarizability: 20.498993 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%