4-[(4-bromophenyl)methyl]piperazin-2-one

• ChemBase ID: 117776
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: N1(CC(=O)NCC1)Cc1ccc(Br)cc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrN2O/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(15)8-14/h1-4H,5-8H2,(H,13,15)
• InChIKey: AMKNQSMSXRRRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(4-bromophenyl)methyl]piperazin-2-one
• Synonyms: 4-(4-bromobenzyl)piperazin-2-one

Database IDs

• MDL Number: MFCD08521936
• PubChem SID: 162102766
• PubChem CID: 8962862

CALCULATED PROPERTIES

• Acid pKa: 13.296666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.34264
• LogD (pH = 7.4): 1.4057186
• Log P: 1.406587
• Molar Refractivity: 63.058 cm^3
• Polarizability: 24.319122 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.528

Product Information

• Purity: 95+%