1-(4-benzylpiperazin-1-yl)-2-chloroethan-1-one hydrochloride

• ChemBase ID: 16050
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: N1(C(=O)CCl)CCN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17ClN2O.ClH/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12;/h1-5H,6-11H2;1H
• InChIKey: BLUWTCAQSQQYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-chloroethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-chloroethanone hydrochloride
• Synonyms: 1-(4-Benzyl-piperazin-1-yl)-2-chloro-ethanone hydrochloride

Database IDs

• MDL Number: MFCD01910940
• PubChem SID: 160979357
• PubChem CID: 16806065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5357744
• LogD (pH = 7.4): 1.4803627
• Log P: 1.5260003
• Molar Refractivity: 69.6752 cm^3
• Polarizability: 27.042253 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false