7-azabicyclo[4.1.0]hepta-1,3,5-triene

• ChemBase ID: 108853
• Molecular Formular: C6H5N
• Molecular Mass: 91.1106
• Monoisotopic Mass: 91.04219917
• SMILES: N1c2ccccc12
• Canonical SMILES: c1ccc2c(c1)N2
• InChI: InChI=1S/C6H5N/c1-2-4-6-5(3-1)7-6/h1-4,7H
• InChIKey: MIAGWAUWHNPQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-azabicyclo[4.1.0]hepta-1,3,5-triene
• IUPAC Traditional name: 7-azabicyclo[4.1.0]hepta-1,3,5-triene
• Synonyms: BENZOAZURINE

Database IDs

• CAS Number: 2429-71-2
• PubChem SID: 162094194
• PubChem CID: 17764529

CALCULATED PROPERTIES

• Acid pKa: 17.902637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4399241
• LogD (pH = 7.4): 1.4399258
• Log P: 1.4399258
• Molar Refractivity: 28.4862 cm^3
• Polarizability: 10.749188 Å^3
• Polar Surface Area: 21.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208990

MP Biomedicals Rare Chemical collection