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

• ChemBase ID: 289314
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: O=C1NCCNC1c1ccc(Cl)cc1
• Canonical SMILES: O=C1NCCNC1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2O/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: FGSVIJLVGJOUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)piperazin-2-one
• IUPAC Traditional name: 3-(4-chlorophenyl)piperazin-2-one
• Synonyms: 3-(4-Chlorophenyl)piperazin-2-one; 3-(4-CHLORO-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 86147-28-6
• PubChem SID: 180674845
• PubChem CID: 57287373

CALCULATED PROPERTIES

• Acid pKa: 13.0792265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18993005
• LogD (pH = 7.4): 1.0358993
• Log P: 1.0707874
• Molar Refractivity: 54.6906 cm^3
• Polarizability: 21.569485 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%