8-benzyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride

• ChemBase ID: 290034
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: O=C1CC2N(Cc3ccccc3)C(CC2)C1.Cl
• Canonical SMILES: O=C1CC2CCC(C1)N2Cc1ccccc1.Cl
• InChI: InChI=1S/C14H17NO.ClH/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11;/h1-5,12-13H,6-10H2;1H
• InChIKey: XPIPTYACPFJRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• IUPAC Traditional name: 8-benzyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• Synonyms: 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride

Database IDs

• CAS Number: 83393-23-1
• PubChem SID: 180675565
• PubChem CID: 13091220

CALCULATED PROPERTIES

• Acid pKa: 18.179075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.61108047
• LogD (pH = 7.4): 1.0905402
• Log P: 2.4229376
• Molar Refractivity: 63.9575 cm^3
• Polarizability: 25.213005 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%