1-(3-nitropyridin-2-yl)piperazine

• ChemBase ID: 22087
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: [N+](=O)(c1c(N2CCNCC2)nccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1N1CCNCC1
• InChI: InChI=1S/C9H12N4O2/c14-13(15)8-2-1-3-11-9(8)12-6-4-10-5-7-12/h1-3,10H,4-7H2
• InChIKey: HSAKGWZDXDRYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperazine
• Synonyms: 1-(3-Nitro-2-pyridyl)piperazine; 1-(3-Nitropyridin-2-yl)piperazine; 1-(3-硝基-2-吡啶基)哌嗪

Database IDs

• CAS Number: 87394-48-7
• MDL Number: MFCD05182227
• PubChem SID: 160985394
• PubChem CID: 3778834

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.038751
• LogD (pH = 7.4): -0.42094415
• Log P: 0.8621306
• Molar Refractivity: 56.7233 cm^3
• Polarizability: 20.642433 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%