6-bromo-3H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase ID: 57635
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: c1c2c(ncc1Br)[nH]nn2
• Canonical SMILES: Brc1cc2nn[nH]c2nc1
• InChI: InChI=1S/C5H3BrN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: YKWWQNVTTSHHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-3H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 6-Bromo-3H-[1,2,3]triazolo[4,5-b]pyridine

Database IDs

• CAS Number: 92276-38-5
• MDL Number: MFCD08703628; MFCD04060716
• PubChem SID: 162062398
• PubChem CID: 494193

CALCULATED PROPERTIES

• Acid pKa: 8.39792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2192876
• LogD (pH = 7.4): 1.1793073
• Log P: 1.2198244
• Molar Refractivity: 39.4766 cm^3
• Polarizability: 15.1758175 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%