5-bromo-2-hydrazinyl-3-nitropyridine

• ChemBase ID: 75801
• Molecular Formular: C5H5BrN4O2
• Molecular Mass: 233.0228
• Monoisotopic Mass: 231.95958742
• SMILES: n1c(c(cc(c1)Br)[N+](=O)[O-])NN
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1NN
• InChI: InChI=1S/C5H5BrN4O2/c6-3-1-4(10(11)12)5(9-7)8-2-3/h1-2H,7H2,(H,8,9)
• InChIKey: HSSPWVIGDQPZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydrazinyl-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-hydrazinyl-3-nitropyridine
• Synonyms: 5-Bromo-2-hydrazinyl-3-nitropyridine; 5-Bromo-2-hydrazino-3-nitropyridine

Database IDs

• CAS Number: 15862-42-7
• MDL Number: MFCD09801053
• PubChem SID: 162040719
• PubChem CID: 26370200

CALCULATED PROPERTIES

• Acid pKa: 14.774344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0985944
• LogD (pH = 7.4): 2.1003873
• Log P: 2.1004105
• Molar Refractivity: 47.8646 cm^3
• Polarizability: 17.031439 Å^3
• Polar Surface Area: 94.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%