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

• ChemBase ID: 245642
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: C1(c2c(Br)cccc2)C(=O)NCCN1
• Canonical SMILES: O=C1NCCNC1c1ccccc1Br
• InChI: InChI=1S/C10H11BrN2O/c11-8-4-2-1-3-7(8)9-10(14)13-6-5-12-9/h1-4,9,12H,5-6H2,(H,13,14)
• InChIKey: MUQXZTVVAQKOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07373588
• PubChem SID: 164301552
• PubChem CID: 62352289

CALCULATED PROPERTIES

• Acid pKa: 12.680643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.94777817
• LogD (pH = 7.4): 1.2303506
• Log P: 1.2354953
• Molar Refractivity: 57.5086 cm^3
• Polarizability: 22.4996 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%; 98%