3-methyl-1-(4-methylphenyl)piperazine hydrate dihydrochloride

• ChemBase ID: 144305
• Molecular Formular: C12H22Cl2N2O
• Molecular Mass: 281.22188
• Monoisotopic Mass: 280.11091869
• SMILES: Cc1ccc(cc1)N1CCNC(C1)C.O.Cl.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1)C.O.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH.H2O/c1-10-3-5-12(6-4-10)14-8-7-13-11(2)9-14;;;/h3-6,11,13H,7-9H2,1-2H3;2*1H;1H2
• InChIKey: HVAROYCPWTZZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-methylphenyl)piperazine hydrate dihydrochloride
• IUPAC Traditional name: 3-methyl-1-(4-methylphenyl)piperazine hydrate dihydrochloride
• Synonyms: 3-Methyl-1-(4-methylphenyl)piperazine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD13193800
• PubChem SID: 162238520
• PubChem CID: 47000587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.570605
• LogD (pH = 7.4): 0.88837236
• Log P: 2.4753578
• Molar Refractivity: 60.702 cm^3
• Polarizability: 23.270393 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H22Cl2N2O

DETAILS

Sigma Aldrich - CBR00981

Analysis Note
may contain up to 1.5 eq water
Other Notes
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Legal Information
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