2-bromo-1-azabicyclo[2.2.2]octan-3-one hydrobromide

• ChemBase ID: 120813
• Molecular Formular: C7H11Br2NO
• Molecular Mass: 284.97634
• Monoisotopic Mass: 282.92073798
• SMILES: C1(C(=O)C2CCN1CC2)Br.Br
• Canonical SMILES: O=C1C2CCN(C1Br)CC2.Br
• InChI: InChI=1S/C7H10BrNO.BrH/c8-7-6(10)5-1-3-9(7)4-2-5;/h5,7H,1-4H2;1H
• InChIKey: RCONMMZRZIIWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-azabicyclo[2.2.2]octan-3-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-azabicyclo[2.2.2]octan-3-one hydrobromide
• Synonyms: 2-bromoquinuclidin-3-one hydrobromide

Database IDs

• PubChem SID: 162215166
• PubChem CID: 56762868

CALCULATED PROPERTIES

• Acid pKa: 17.156597
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0632311
• LogD (pH = 7.4): 1.0654793
• Log P: 1.065508
• Molar Refractivity: 42.9146 cm^3
• Polarizability: 16.592018 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr