1-nitro(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase ID: 175412
• Molecular Formular: C4H9N3O2
• Molecular Mass: 131.13316
• Monoisotopic Mass: 131.06947654
• SMILES: C1CNCCN1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)N1CCNCC1
• InChI: InChI=1S/C4H9N3O2/c8-7(9)6-3-1-5-2-4-6/h5H,1-4H2
• InChIKey: KNZVXSFTGQDAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-nitro(2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: NSC 243817-d8; 1-Nitropiperazine-d8

Database IDs

• PubChem SID: 164231322
• PubChem CID: 71751109

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7228136
• LogD (pH = 7.4): -1.0568148
• Log P: -0.63503844
• Molar Refractivity: 32.5572 cm^3
• Polarizability: 11.962969 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N518292

Labelled nitro substituted piperazine.