3-(4-bromophenyl)piperazin-2-one

• ChemBase ID: 808269
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: C1(=O)C(NCCN1)c1ccc(cc1)Br
• Canonical SMILES: O=C1NCCNC1c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrN2O/c11-8-3-1-7(2-4-8)9-10(14)13-6-5-12-9/h1-4,9,12H,5-6H2,(H,13,14)
• InChIKey: CQRGSJDXPCSHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)piperazin-2-one
• IUPAC Traditional name: 3-(4-bromophenyl)piperazin-2-one
• Synonyms: 3-(4-BROMO-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.03249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.32524753
• LogD (pH = 7.4): 1.1978998
• Log P: 1.2354953
• Molar Refractivity: 57.5086 cm^3
• Polarizability: 22.498716 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%