1-[(2-bromophenyl)methyl]piperidin-4-one

• ChemBase ID: 246432
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(Cc2c(Br)cccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1Br
• InChI: InChI=1S/C12H14BrNO/c13-12-4-2-1-3-10(12)9-14-7-5-11(15)6-8-14/h1-4H,5-9H2
• InChIKey: REJYKLLPTNVXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromophenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(2-bromophenyl)methyl]piperidin-4-one
• Synonyms: 1-[(2-bromophenyl)methyl]piperidin-4-one; 1-(2-BROMO-BENZYL)-PIPERIDIN-4-ONE

Database IDs

• MDL Number: MFCD09933043
• PubChem SID: 164302342
• PubChem CID: 24694542

CALCULATED PROPERTIES

• Acid pKa: 18.04999
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4486964
• LogD (pH = 7.4): 2.6628149
• Log P: 2.6663585
• Molar Refractivity: 64.6989 cm^3
• Polarizability: 24.980688 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%; 98%