4-[(3-bromophenyl)methyl]piperazin-2-one

• ChemBase ID: 117775
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: N1(CC(=O)NCC1)Cc1cc(Br)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)Br
• InChI: InChI=1S/C11H13BrN2O/c12-10-3-1-2-9(6-10)7-14-5-4-13-11(15)8-14/h1-3,6H,4-5,7-8H2,(H,13,15)
• InChIKey: KZMARMPICJTYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-bromophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(3-bromophenyl)methyl]piperazin-2-one
• Synonyms: 4-(3-bromobenzyl)piperazin-2-one

Database IDs

• MDL Number: MFCD08521934
• PubChem SID: 162102528
• PubChem CID: 16351883

CALCULATED PROPERTIES

• Acid pKa: 13.296639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3204705
• LogD (pH = 7.4): 1.405387
• Log P: 1.406587
• Molar Refractivity: 63.058 cm^3
• Polarizability: 24.319149 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.565

Product Information

• Purity: 95+%