1-benzyl-3-bromopiperidin-2-one

• ChemBase ID: 244336
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(C(=O)C(Br)CCC1)Cc1ccccc1
• Canonical SMILES: BrC1CCCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H14BrNO/c13-11-7-4-8-14(12(11)15)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
• InChIKey: OASXCKSPMWTYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromopiperidin-2-one
• IUPAC Traditional name: 1-benzyl-3-bromopiperidin-2-one
• Synonyms: 1-benzyl-3-bromopiperidin-2-one

Database IDs

• MDL Number: MFCD19678915
• PubChem SID: 164300246
• PubChem CID: 12745780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4821298
• LogD (pH = 7.4): 2.4821298
• Log P: 2.4821298
• Molar Refractivity: 63.8949 cm^3
• Polarizability: 24.5261 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.473

Product Information

• Purity: 95%