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

• ChemBase ID: 808429
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: C1(=O)C(NCCN1)Cc1cc(ccc1)Br
• Canonical SMILES: O=C1NCCNC1Cc1cccc(c1)Br
• InChI: InChI=1S/C11H13BrN2O/c12-9-3-1-2-8(6-9)7-10-11(15)14-5-4-13-10/h1-3,6,10,13H,4-5,7H2,(H,14,15)
• InChIKey: SFSOHXIVHCCZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(3-bromophenyl)methyl]piperazin-2-one
• Synonyms: 3-(3-BROMO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18517873
• LogD (pH = 7.4): 1.4218239
• Log P: 1.5241566
• Molar Refractivity: 62.2636 cm^3
• Polarizability: 24.32091 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.258914

PROPERTIES

Product Information

• Purity: 98%