6-bromo-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase ID: 64434
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n12c(ncn2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2n(c1)ncn2
• InChI: InChI=1S/C6H4BrN3/c7-5-1-2-6-8-4-9-10(6)3-5/h1-4H
• InChIKey: CXRXKDSDRWLKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[1,5-a]pyridine
• Synonyms: 6-Bromo[1,2,4]triazolo[1,5-a]pyridine; 6-Bromo[1,2,4]triazolo[1,5-a]pyridine 96%

Database IDs

• CAS Number: 356560-80-0
• MDL Number: MFCD08689534
• PubChem SID: 162030173
• PubChem CID: 11513934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9328325
• LogD (pH = 7.4): 1.9335506
• Log P: 1.9335598
• Molar Refractivity: 52.3745 cm^3
• Polarizability: 15.330231 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

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

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B688349

A selective inhibitor of ALK5 kinase.

REFERENCES

• Deacon, C., et al.: Diabetes, 53, 2181 (2004)
• Weber, A., et al.: J. Med. Chem., 47, 4135 (2004)
• Nielsen, L., et al.: Drug Discov. Today, 10, 703 (2004)
• Xu, S., et al.: Drug Metab. Dispos., 33, 121 (2004)