1-(3-bromophenyl)piperazin-2-one

• ChemBase ID: 811931
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: C1(=O)CNCCN1c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)N1CCNCC1=O
• InChI: InChI=1S/C10H11BrN2O/c11-8-2-1-3-9(6-8)13-5-4-12-7-10(13)14/h1-3,6,12H,4-5,7H2
• InChIKey: NGJQSFABNPLHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-bromophenyl)piperazin-2-one
• Synonyms: 1-(3-BROMO-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 215649-81-3

CALCULATED PROPERTIES

• Acid pKa: 17.62492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03593961
• LogD (pH = 7.4): 1.102806
• Log P: 1.1807005
• Molar Refractivity: 57.825 cm^3
• Polarizability: 22.491484 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%