5-Bromo-2-methyl-2H-1,2,3-triazole-4-carboxylic acid

Base Information

• Chemical Name: 5-Bromo-2-methyl-2H-1,2,3-triazole-4-carboxylic acid
• CAS No.: 22300-52-3
• Molecular Formula: C2HBr2N3
• Molecular Weight: 226.858
• European Community (EC) Number: 852-530-4
• DSSTox Substance ID: DTXSID90697746
• Wikidata: Q72465177
• Mol file: 22300-52-3.mol

Synonyms:1372711-56-2;5-BROMO-2-METHYL-2H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID;5-bromo-2-methyltriazole-4-carboxylic acid;SCHEMBL18838974;DTXSID90697746;4,5-Dibromo-2H-[1,2,3]triazole;A25094;EN300-1439991;5-BROMO-2-METHYL-2H-1,2,3-TRIAZOLE-4-CARBOXYLICACID

Chemical Property of 5-Bromo-2-methyl-2H-1,2,3-triazole-4-carboxylic acid

Chemical Property:

• Boiling Point: 347.5±22.0 °C(Predicted)
• PKA: 5.22±0.70(Predicted)
• PSA: 41.57000
• Density: 2.620
• LogP: 1.32970
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.94869
• Heavy Atom Count: 10
• Complexity: 153

Purity/Quality:

97% ^*data from raw suppliers

4,5-Dibromo-2H-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1N=C(C(=N1)Br)C(=O)O
• Uses: 4,5-Dibromo-2H-triazole was a useful reagent in discovery of selective small molecular inhibitors of monoacylglycerol acyltransferase 3.

Technology Process of 5-Bromo-2-methyl-2H-1,2,3-triazole-4-carboxylic acid

There total 2 articles about 5-Bromo-2-methyl-2H-1,2,3-triazole-4-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

1 ,2,3-Triazole (288-36-8,288-35-7) → 4,5-dibromo-2H-1,2,3-triazole (22300-52-3)

Guidance literature:

With N-Bromosuccinimide; In Isopropyl acetate;

DOI:10.1021/ol101965a

Reference yield: 96.0%

1,2,3-triazole (288-36-8) → 4,5-dibromo-2H-1,2,3-triazole (22300-52-3)

Guidance literature:

With bromine; sodium hydroxide; In water; at 40 - 52 ℃; for 0.833333h; Large scale;

DOI:10.1021/acs.oprd.8b00349

Reference yield: 99.0%

4,5-dibromo-2H-1,2,3-triazole (22300-52-3) + 2,6-difluoro-1-nitrobenzene (19064-24-5) → 2,2′-(2-nitro-1,3-phenylene) bis(4,5-dibromo-2H-1,2,3-triazole)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; regioselective reaction; Heating;

DOI:10.1021/acs.oprd.8b00349

upstream raw materials:

1 ,2,3-Triazole

1,2,3-triazole

Downstream raw materials:

C₁₁H₆Br₂F₃N₃O₂

C₈H₃Br₂FN₄O₂

C₉H₄Br₂N₄O₃

C₉H₄Br₂N₄