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

• ChemBase ID: 73895
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: N1(Cc2cccc(c2)[N+](=O)[O-])CCNCC1.Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13;;/h1-3,8,12H,4-7,9H2;2*1H
• InChIKey: BGYFKQBZFDFBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-nitrophenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(3-nitrophenyl)methyl]piperazine dihydrochloride
• Synonyms: 1-[(3-nitrophenyl)methyl]piperazine dihydrochloride; 1-(3-Nitrobenzyl)piperazine dihydrochloride 97%

Database IDs

• MDL Number: MFCD04972580
• PubChem SID: 162038814
• PubChem CID: 2760184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8044146
• LogD (pH = 7.4): -0.4894471
• Log P: 1.3186984
• Molar Refractivity: 62.6808 cm^3
• Polarizability: 23.714348 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.618

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%