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

• ChemBase ID: 64436
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n12c(nnc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2n(c1)cnn2
• InChI: InChI=1S/C6H4BrN3/c7-5-1-2-6-9-8-4-10(6)3-5/h1-4H
• InChIKey: PFKZKSHKBBUZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Bromo-[1,2,4]triazolo[4,3-a]pyridine; 6-Bromo-[1,2,4]triazolo[4,3-a]pyridine 98%

Database IDs

• CAS Number: 108281-79-4
• MDL Number: MFCD08689506
• PubChem SID: 162030175
• PubChem CID: 17750018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56739396
• LogD (pH = 7.4): 0.5678446
• Log P: 0.5678504
• Molar Refractivity: 43.7754 cm^3
• Polarizability: 15.341535 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C
• Hydrophobicity(logP): 1.175

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%