1-benzyl-3-bromopiperidin-4-one hydrobromide

• ChemBase ID: 71232
• Molecular Formular: C12H15Br2NO
• Molecular Mass: 349.0616
• Monoisotopic Mass: 346.95203811
• SMILES: Br.O=C1CCN(Cc2ccccc2)CC1Br
• Canonical SMILES: O=C1CCN(CC1Br)Cc1ccccc1.Br
• InChI: InChI=1S/C12H14BrNO.BrH/c13-11-9-14(7-6-12(11)15)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2;1H
• InChIKey: WAXUDOAUXCKKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromopiperidin-4-one hydrobromide
• IUPAC Traditional name: 1-benzyl-3-bromopiperidin-4-one hydrobromide
• Synonyms: 1-Benzyl-3-bromo-piperidin-4-one hydrobromide

Database IDs

• CAS Number: 83877-88-7
• PubChem SID: 162036822
• PubChem CID: 13677739

CALCULATED PROPERTIES

• Acid pKa: 16.237585
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5595717
• LogD (pH = 7.4): 2.7200518
• Log P: 2.7225347
• Molar Refractivity: 64.4488 cm^3
• Polarizability: 24.892658 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%