1-benzyl-4-methylpiperazine hydrochloride

• ChemBase ID: 68032
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(CCN(CC1)Cc1ccccc1)C.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H
• InChIKey: NSKWYRZISOURNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-benzyl-4-methylpiperazine hydrochloride; methylbenzylpiperazine hydrochloride
• Synonyms: 1-Methyl-4-benzylpiperazine hydrochloride; 1-Benzyl-4-Methylpiperazine hydrochloride

Database IDs

• CAS Number: 374898-00-7
• MDL Number: MFCD03093089
• PubChem SID: 162033764
• PubChem CID: 44181811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.185479
• LogD (pH = 7.4): 0.549133
• Log P: 1.7617621
• Molar Refractivity: 60.6508 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%