1-[(4-nitrophenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 73896
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: N1(Cc2ccc(cc2)[N+](=O)[O-])CCNCC1.Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c15-14(16)11-3-1-10(2-4-11)9-13-7-5-12-6-8-13;;/h1-4,12H,5-9H2;2*1H
• InChIKey: GGBDAQAYHNRAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-nitrophenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 4-nitrobenzylpiperazine dihydrochloride
• Synonyms: 4-[(Piperazin-1-yl)methyl]nitrobenzene dihydrochloride; 1-(4-Nitrobenzyl)piperazine dihydrochloride 97%

Database IDs

• CAS Number: 422517-67-7
• MDL Number: MFCD04972581
• PubChem SID: 162038815
• PubChem CID: 18005679

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8177366
• LogD (pH = 7.4): -0.498043
• Log P: 1.3186984
• Molar Refractivity: 62.6808 cm^3
• Polarizability: 23.714294 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant