1-[(3-methylphenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 11170
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: N1(Cc2cc(ccc2)C)CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cccc(c1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14;;/h2-4,9,13H,5-8,10H2,1H3;2*1H
• InChIKey: PCGNLSMZOLZUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]piperazine dihydrochloride
• Synonyms: 1-(3-Methyl-benzyl)-piperazine dihydrochloride

Database IDs

• CAS Number: 5321-61-9
• MDL Number: MFCD06800981
• PubChem SID: 160974477
• PubChem CID: 3014358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3949748
• LogD (pH = 7.4): -0.040217288
• Log P: 1.8921356
• Molar Refractivity: 60.3973 cm^3
• Polarizability: 23.672037 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