2-(2-chlorophenyl)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 264248
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: C(=O)(N1CCNCC1)Cc1c(Cl)cccc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccccc1Cl.Cl
• InChI: InChI=1S/C12H15ClN2O.ClH/c13-11-4-2-1-3-10(11)9-12(16)15-7-5-14-6-8-15;/h1-4,14H,5-9H2;1H
• InChIKey: LYPJBWLCQPSFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-(piperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-(2-chlorophenyl)-1-(piperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD13196292
• PubChem SID: 164320158
• PubChem CID: 45792527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.955361
• LogD (pH = 7.4): 0.75869
• Log P: 1.31952
• Molar Refractivity: 64.5414 cm^3
• Polarizability: 25.250004 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%