3-bromo-1-phenylpiperidin-2-one

• ChemBase ID: 274867
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(C(=O)C(Br)CCC1)c1ccccc1
• Canonical SMILES: BrC1CCCN(C1=O)c1ccccc1
• InChI: InChI=1S/C11H12BrNO/c12-10-7-4-8-13(11(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
• InChIKey: MFMWCNYXZVIHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-phenylpiperidin-2-one
• IUPAC Traditional name: 3-bromo-1-phenylpiperidin-2-one
• Synonyms: 3-bromo-1-phenylpiperidin-2-one

Database IDs

• MDL Number: MFCD18917274
• PubChem SID: 164330777
• PubChem CID: 10753408

CALCULATED PROPERTIES

• Acid pKa: 19.065594
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.415615
• LogD (pH = 7.4): 2.415615
• Log P: 2.415615
• Molar Refractivity: 59.0599 cm^3
• Polarizability: 22.696526 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.534

Product Information

• Purity: 95%