3-bromo-1-azabicyclo[2.2.2]octane

• ChemBase ID: 268844
• Molecular Formular: C7H12BrN
• Molecular Mass: 190.08088
• Monoisotopic Mass: 189.01531139
• SMILES: N12CC(C(CC1)CC2)Br
• Canonical SMILES: BrC1CN2CCC1CC2
• InChI: InChI=1S/C7H12BrN/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2
• InChIKey: OYBNAPYLIZUTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-bromo-1-azabicyclo[2.2.2]octane
• Synonyms: 3-bromo-1-azabicyclo[2.2.2]octane

Database IDs

• MDL Number: MFCD11180254
• PubChem SID: 164324754
• PubChem CID: 20568196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.63477224
• LogD (pH = 7.4): 1.0190372
• Log P: 1.3971591
• Molar Refractivity: 42.2661 cm^3
• Polarizability: 16.40197 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%