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

• ChemBase ID: 293441
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: O=C1N(c2cccc(Cl)c2)CCNC1
• Canonical SMILES: Clc1cccc(c1)N1CCNCC1=O
• InChI: InChI=1S/C10H11ClN2O/c11-8-2-1-3-9(6-8)13-5-4-12-7-10(13)14/h1-3,6,12H,4-5,7H2
• InChIKey: SQLHSSGGJDQOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)piperazin-2-one
• Synonyms: 1-(3-Chlorophenyl)piperazin-2-one; 1-(3-CHLORO-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 183500-70-1
• PubChem SID: 180678972
• PubChem CID: 10131114

CALCULATED PROPERTIES

• Acid pKa: 17.624182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19784746
• LogD (pH = 7.4): 0.9385905
• Log P: 1.0159925
• Molar Refractivity: 55.007 cm^3
• Polarizability: 21.564257 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%