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

• ChemBase ID: 799280
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: C1(=O)CNCCN1c1c(cccc1)Br
• Canonical SMILES: O=C1CNCCN1c1ccccc1Br
• InChI: InChI=1S/C10H11BrN2O/c11-8-3-1-2-4-9(8)13-6-5-12-7-10(13)14/h1-4,12H,5-7H2
• InChIKey: OHSOSFQRIWWQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-bromophenyl)piperazin-2-one
• Synonyms: 1-(2-Bromo-phenyl)-piperazin-2-one

Database IDs

• CAS Number: 885275-22-9

CALCULATED PROPERTIES

• Acid pKa: 17.602213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.012411422
• LogD (pH = 7.4): 1.1068617
• Log P: 1.1807005
• Molar Refractivity: 57.825 cm^3
• Polarizability: 22.496012 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%