1-[(4-chlorophenyl)methyl]piperazin-2-one hydrochloride

• ChemBase ID: 55143
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: C1CN(C(=O)CN1)Cc1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)CN1CCNCC1=O.Cl
• InChI: InChI=1S/C11H13ClN2O.ClH/c12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15;/h1-4,13H,5-8H2;1H
• InChIKey: IWMJLZMYHKOTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperazin-2-one hydrochloride
• Synonyms: 1-(4-Chlorobenzyl)piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD13461791
• PubChem SID: 162059906
• PubChem CID: 56773486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4721775
• LogD (pH = 7.4): 0.92180663
• Log P: 1.0825073
• Molar Refractivity: 59.842 cm^3
• Polarizability: 23.407547 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false