2-azabicyclo[2.2.2]octane

• ChemBase ID: 281983
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: N1C2CCC(C1)CC2
• Canonical SMILES: C1CC2CCC1NC2
• InChI: InChI=1S/C7H13N/c1-3-7-4-2-6(1)5-8-7/h6-8H,1-5H2
• InChIKey: KPUSZZFAYGWAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 2-azabicyclo[2.2.2]octane
• Synonyms: 2-azabicyclo[2.2.2]octane

Database IDs

• MDL Number: MFCD11186821
• PubChem SID: 180667514
• PubChem CID: 9236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1778705
• LogD (pH = 7.4): -1.7095813
• Log P: 1.0532633
• Molar Refractivity: 33.8466 cm^3
• Polarizability: 13.705201 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%