3-bromo-1-(4-methylphenyl)piperidin-2-one

• ChemBase ID: 283039
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(C(=O)C(Br)CCC1)c1ccc(cc1)C
• Canonical SMILES: BrC1CCCN(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H14BrNO/c1-9-4-6-10(7-5-9)14-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3
• InChIKey: PTFNRRIZKLQRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-methylphenyl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-(4-methylphenyl)piperidin-2-one
• Synonyms: 3-bromo-1-(4-methylphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19678882
• PubChem SID: 180668570
• PubChem CID: 23394253

CALCULATED PROPERTIES

• Acid pKa: 19.068624
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9290364
• LogD (pH = 7.4): 2.9290364
• Log P: 2.9290364
• Molar Refractivity: 64.1011 cm^3
• Polarizability: 24.444464 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 4.033

Product Information

• Purity: 95%