7-azabicyclo[2.2.1]heptane

• ChemBase ID: 255692
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: N1C2CCC1CC2
• Canonical SMILES: C1CC2NC1CC2
• InChI: InChI=1S/C6H11N/c1-2-6-4-3-5(1)7-6/h5-7H,1-4H2
• InChIKey: SNZSSCZJMVIOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 7-azabicyclo[2.2.1]heptane
• Synonyms: 7-azabicyclo[2.2.1]heptane

Database IDs

• CAS Number: 279-40-3
• MDL Number: MFCD13624216
• PubChem SID: 164311602
• PubChem CID: 136093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5019734
• LogD (pH = 7.4): -2.3801162
• Log P: 0.7382506
• Molar Refractivity: 29.1158 cm^3
• Polarizability: 11.859141 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%