1-(1-phenylethyl)piperazine hydrochloride

• ChemBase ID: 11587
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: C1NCCN(C1)C(c1ccccc1)C.Cl
• Canonical SMILES: CC(c1ccccc1)N1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-11(12-5-3-2-4-6-12)14-9-7-13-8-10-14;/h2-6,11,13H,7-10H2,1H3;1H
• InChIKey: KBYLJCBDMLESJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(1-phenylethyl)piperazine hydrochloride
• Synonyms: 1-(1-Phenyl-ethyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD06801190
• PubChem SID: 160974894
• PubChem CID: 45074772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5927678
• LogD (pH = 7.4): -0.23842406
• Log P: 1.7952893
• Molar Refractivity: 59.7749 cm^3
• Polarizability: 23.752867 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