3-azabicyclo[3.1.0]hexane hydrochloride

• ChemBase ID: 88369
• Molecular Formular: C5H10ClN
• Molecular Mass: 119.5926
• Monoisotopic Mass: 119.05017701
• SMILES: N1CC2CC2C1.Cl
• Canonical SMILES: N1CC2C(C1)C2.Cl
• InChI: InChI=1S/C5H9N.ClH/c1-4-2-6-3-5(1)4;/h4-6H,1-3H2;1H
• InChIKey: WJXYUEOVOQGJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.0]hexane hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.1.0]hexane hydrochloride
• Synonyms: 3-Azabicyclo[3.1.0]hexane hydrochloride

Database IDs

• CAS Number: 73799-64-1
• MDL Number: MFCD12197361
• PubChem SID: 162075329
• PubChem CID: 22335289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.205943
• LogD (pH = 7.4): -3.1014907
• Log P: 0.03457008
• Molar Refractivity: 24.7744 cm^3
• Polarizability: 10.013423 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.131

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 97%