1-(5-nitropyridin-2-yl)piperazine

• ChemBase ID: 22069
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1(cnc(cc1)N1CCNCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C9H12N4O2/c14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2
• InChIKey: YEPRCPIKTUGVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)piperazine
• Synonyms: 1-(5-Nitropyridin-2-yl)piperazine; 1-(5-Nitropyridin-2-yl)piperazine 95%

Database IDs

• CAS Number: 82205-58-1
• MDL Number: MFCD00053059
• PubChem SID: 160985376
• PubChem CID: 2928799

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0755093
• LogD (pH = 7.4): -0.4870037
• Log P: 0.8621306
• Molar Refractivity: 55.7191 cm^3
• Polarizability: 20.639961 Å^3
• Polar Surface Area: 71.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -0.088

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%