1-[(2-nitrophenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 73894
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: N1(Cc2ccccc2[N+](=O)[O-])CCNCC1.Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c15-14(16)11-4-2-1-3-10(11)9-13-7-5-12-6-8-13;;/h1-4,12H,5-9H2;2*1H
• InChIKey: KYCKVNAEWMHONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-nitrophenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(2-nitrophenyl)methyl]piperazine dihydrochloride
• Synonyms: 1-(2-Nitrobenzyl)piperazine dihydrochloride 97%

Database IDs

• MDL Number: MFCD04972579
• PubChem SID: 162038813
• PubChem CID: 2760183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8055896
• LogD (pH = 7.4): -0.49019516
• Log P: 1.3186984
• Molar Refractivity: 62.6808 cm^3
• Polarizability: 23.714685 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant