3-bromopiperidin-2-one

• ChemBase ID: 238094
• Molecular Formular: C5H8BrNO
• Molecular Mass: 178.02712
• Monoisotopic Mass: 176.97892588
• SMILES: C1(=O)NCCCC1Br
• Canonical SMILES: O=C1NCCCC1Br
• InChI: InChI=1S/C5H8BrNO/c6-4-2-1-3-7-5(4)8/h4H,1-3H2,(H,7,8)
• InChIKey: CJFHQJDFNSXAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834399
• PubChem SID: 164294004
• PubChem CID: 118171

CALCULATED PROPERTIES

• Acid pKa: 11.717815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5339803
• LogD (pH = 7.4): 0.5339621
• Log P: 0.53398055
• Molar Refractivity: 34.3856 cm^3
• Polarizability: 13.344044 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.459

Product Information

• Purity: 95%