1-(4-bromophenyl)piperidin-4-one

• ChemBase ID: 290439
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: O=C1CCN(c2ccc(Br)cc2)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO/c12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2
• InChIKey: FBZGTFCMSGXCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-bromophenyl)piperidin-4-one
• Synonyms: 1-(4-Bromophenyl)piperidin-4-one

Database IDs

• CAS Number: 154913-23-2
• PubChem SID: 180675970
• PubChem CID: 24692148

CALCULATED PROPERTIES

• Acid pKa: 18.327757
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.824646
• LogD (pH = 7.4): 2.8328993
• Log P: 2.8330057
• Molar Refractivity: 60.5848 cm^3
• Polarizability: 22.798384 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%