2-hydrazinyl-3-nitropyridine

• ChemBase ID: 40981
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: c1(c(nccc1)NN)[N+](=O)[O-]
• Canonical SMILES: NNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O2/c6-8-5-4(9(10)11)2-1-3-7-5/h1-3H,6H2,(H,7,8)
• InChIKey: QPDGBZPNEZMTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3-nitropyridine
• IUPAC Traditional name: 2-hydrazinyl-3-nitropyridine
• Synonyms: 2-Hydrazino-3-nitropyridine; (3-Nitropyridin-2-yl)hydrazine; 2-hydrazinyl-3-nitropyridine

Database IDs

• CAS Number: 15367-16-5
• MDL Number: MFCD00085923
• PubChem SID: 162045744
• PubChem CID: 3578935

CALCULATED PROPERTIES

• Acid pKa: 15.248955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2282243
• LogD (pH = 7.4): 1.3010086
• Log P: 1.3316578
• Molar Refractivity: 41.246 cm^3
• Polarizability: 13.960751 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 173 - 175 °C; 173-175°C
• Hydrophobicity(logP): 0.546

Safety Information

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

Product Information

• Purity: >95%; 95%