2,4-dibromo-5-nitropyridine

• ChemBase ID: 166987
• Molecular Formular: C5H2Br2N2O2
• Molecular Mass: 281.88958
• Monoisotopic Mass: 279.84830131
• SMILES: c1c(ncc(c1Br)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1Br)Br
• InChI: InChI=1S/C5H2Br2N2O2/c6-3-1-5(7)8-2-4(3)9(10)11/h1-2H
• InChIKey: RZZGFCFQBVRQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-5-nitropyridine
• IUPAC Traditional name: 2,4-dibromo-5-nitropyridine
• Synonyms: 2,4-Dibromo-5-nitropyridine

Database IDs

• CAS Number: 4487-57-4
• PubChem SID: 162261120
• PubChem CID: 16099850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4385848
• LogD (pH = 7.4): 2.4385848
• Log P: 2.4385848
• Molar Refractivity: 46.3094 cm^3
• Polarizability: 17.680178 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - D425725

2,4-Dibromo-5-nitropyridine is a tri-substituted pyridine derivative used in the preparation of AKT kinase inhibitors and antihypertensive agents.

REFERENCES

• Rouse, M. et al.: Bioorg. Med. Chem. Lett., 19, 1508 (2009)
• Stavenger, R.A. et al.: J. Med. Chem., 50, 2 (2009)