6-bromo-8-nitro-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 75609
• Molecular Formular: C6H3BrN4O2
• Molecular Mass: 243.01762
• Monoisotopic Mass: 241.94393736
• SMILES: n12cnnc1c(cc(c2)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cn2cnnc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrN4O2/c7-4-1-5(11(12)13)6-9-8-3-10(6)2-4/h1-3H
• InChIKey: RXPJMXNWABONRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-nitro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-bromo-8-nitro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Bromo-8-nitro-[1,2,4]triazolo[4,3-a]pyridine; 6-Bromo-8-nitro[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 951884-20-1
• MDL Number: MFCD09801055
• PubChem SID: 162040527
• PubChem CID: 26370010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5077486
• LogD (pH = 7.4): 0.5078335
• Log P: 0.50783455
• Molar Refractivity: 50.0959 cm^3
• Polarizability: 17.495033 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%