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

• ChemBase ID: 117774
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: N1(Cc2c(Br)cccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccccc1Br
• InChI: InChI=1S/C11H13BrN2O/c12-10-4-2-1-3-9(10)7-14-6-5-13-11(15)8-14/h1-4H,5-8H2,(H,13,15)
• InChIKey: IZHCCUHVZYVGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14644556
• PubChem SID: 162091173
• PubChem CID: 8962455

CALCULATED PROPERTIES

• Acid pKa: 13.295713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2936877
• LogD (pH = 7.4): 1.4049636
• Log P: 1.406587
• Molar Refractivity: 63.058 cm^3
• Polarizability: 24.319958 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.526

Product Information

• Purity: 95+%