1-(4-chlorophenyl)piperazin-2-one

• ChemBase ID: 799279
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: C1(=O)CNCCN1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CCNCC1=O
• InChI: InChI=1S/C10H11ClN2O/c11-8-1-3-9(4-2-8)13-6-5-12-7-10(13)14/h1-4,12H,5-7H2
• InChIKey: AUMTVFGNDZYDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)piperazin-2-one
• Synonyms: 1-(4-Chloro-phenyl)-piperazin-2-one

Database IDs

• CAS Number: 55083-85-7

CALCULATED PROPERTIES

• Acid pKa: 17.627369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20605429
• LogD (pH = 7.4): 0.9371396
• Log P: 1.0159925
• Molar Refractivity: 55.007 cm^3
• Polarizability: 21.560352 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%