1-[(4-chlorophenyl)methyl]piperazine hydrochloride

• ChemBase ID: 12737
• Molecular Formular: C11H16Cl2N2
• Molecular Mass: 247.16414
• Monoisotopic Mass: 246.06905388
• SMILES: c1(CN2CCNCC2)ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)CN1CCNCC1.Cl
• InChI: InChI=1S/C11H15ClN2.ClH/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;/h1-4,13H,5-9H2;1H
• InChIKey: ZKQKYKNSUWSKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(4-Chlorobenzyl)piperazine hydrochloride; 1-(4-Chloro-benzyl)-piperazine hydrochloride

Database IDs

• CAS Number: 435342-11-3
• MDL Number: MFCD02153219
• PubChem SID: 160976044
• PubChem CID: 20437422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1462907
• LogD (pH = 7.4): 0.17081149
• Log P: 1.9827589
• Molar Refractivity: 60.1609 cm^3
• Polarizability: 23.71914 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%