Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

Name: Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
Brand: ChemScene
Availability: InStock
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CAS No. 704911-47-7
Cat. No. CS-W019321
Purity≥97%
MDL No.None

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Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate|CS-W019321

Structure of 704911-47-7

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General Information

CAS No. 704911-47-7
Cat. No. CS-W019321
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄H₄BrN₃O₂
Molecular Weight 206.00
Synonym(s) Methyl 5-bromo-4H-[1,2,4]triazole-3-carboxylate
SMILES O=C(C1=NNC(Br)=N1)OC

Description

Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate features a brominated triazole core that enables direct functionalization in cross-coupling reactions. The ester group provides synthetic versatility, allowing derivatization under mild conditions. This bench-stable reagent integrates readily into heterocyclic scaffolds for medicinal chemistry applications.

Application

Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate serves as a versatile building block for the synthesis of triazolyl-containing heterocycles and bioactive molecules. The bromo group enables palladium-catalyzed cross-coupling reactions, while the ester functionality supports further derivatization via hydrolysis or nucleophilic substitution. Its bench-stable nature and compatibility with standard reaction conditions make it well-suited for medicinal chemistry and process development workflows.

Synthesis

Route1
- In-stock
  
  3641-14-3
- ~63%
- In-stock
  
  704911-47-7
References
- Zhu, Ruizhi; Qu, Fanqi; Quelever, Gilles; Peng, Ling Tetrahedron Letters, 2007 , vol. 48, # 13 p. 2389 - 2393
Route2
- 67-56-1
- In-stock
  
  674287-63-9
- ~79%
- In-stock
  
  704911-47-7
References
- Konstantinova; Chudinov; Fateev; Matveev; Zhurilo; Shvets; Miroshnikov Russian Journal of Bioorganic Chemistry, 2013 , vol. 39, # 1 p. 53 - 71 Bioorganicheskaya Khimiya, 2013 , vol. 39, # 1 p. 61 - 80,20

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 67.87
LogP 0.3538
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Key Words

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Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

CAS No. 704911-47-7

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