6-azido-1H-1,3-benzodiazole

• ChemBase ID: 241627
• Molecular Formular: C7H5N5
• Molecular Mass: 159.1481
• Monoisotopic Mass: 159.05449519
• SMILES: [N+](=[N-])=Nc1cc2[nH]cnc2cc1
• Canonical SMILES: [N-]=[N+]=Nc1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C7H5N5/c8-12-11-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: FLLNGOREBREUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azido-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-azido-3H-1,3-benzodiazole
• Synonyms: 6-azido-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD06240528
• PubChem SID: 164297537
• PubChem CID: 4048318

CALCULATED PROPERTIES

• Acid pKa: 11.526895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1985154
• LogD (pH = 7.4): 1.557141
• Log P: 1.6798736
• Molar Refractivity: 45.2561 cm^3
• Polarizability: 16.872194 Å^3
• Polar Surface Area: 58.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%