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

• ChemBase ID: 245206
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: C1(=O)C(c2cc(Br)ccc2)NCCN1
• Canonical SMILES: O=C1NCCNC1c1cccc(c1)Br
• InChI: InChI=1S/C10H11BrN2O/c11-8-3-1-2-7(6-8)9-10(14)13-5-4-12-9/h1-3,6,9,12H,4-5H2,(H,13,14)
• InChIKey: BJISZPLQYJSASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07373591
• PubChem SID: 164301116
• PubChem CID: 62351401

CALCULATED PROPERTIES

• Acid pKa: 13.032441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35087276
• LogD (pH = 7.4): 1.2002679
• Log P: 1.2354953
• Molar Refractivity: 57.5086 cm^3
• Polarizability: 22.498741 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%; 98%