1-(4-methylphenyl)piperazine dihydrochloride

• ChemBase ID: 111404
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: Cl.Cl.Cc1ccc(cc1)N1CCNCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;;/h2-5,12H,6-9H2,1H3;2*1H
• InChIKey: PMGFOTNCJZITIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)piperazine dihydrochloride
• Synonyms: 1-(p-TOLYL)PIPERAZINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 13078-14-3
• PubChem SID: 162103081
• PubChem CID: 83112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9535505
• LogD (pH = 7.4): 0.5546281
• Log P: 2.0587828
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 21.42385 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219035

MP Biomedicals Rare Chemical collection