5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

Name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 956317-36-5
Cat. No. CS-M1398
Purity≥98%
MDL No.MFCD18382679

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid|CS-M1398

Structure of 956317-36-5

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General Information

CAS No. 956317-36-5
Cat. No. CS-M1398
Purity ≥98%
MDL No. MFCD18382679
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₉N₃O₂
Molecular Weight 203.20
Synonym(s) None
SMILES O=C(C1=C(C=CC(C)=C1)N2N=CC=N2)O

Description

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid features a strategically positioned triazolyl group that enhances hydrogen bonding and solubility in polar media. The methyl substituent at the meta position imparts steric stabilization and modulates electronic properties. This scaffold integrates readily into bioconjugation workflows and serves as a robust building block for pharmaceutical intermediates and functional materials.

Application

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid serves as a versatile building block for bioactive heterocycles and medicinal chemistry campaigns. The ortho-triazole moiety enables robust copper-catalyzed click reactions, while the carboxylic acid group facilitates amide coupling, esterification, and metal complexation. Bench-stable and readily purified by recrystallization, it functions effectively in standard peptide and macrocyclic scaffold elaboration.

Synthesis

Route1
- In-stock
  
  52548-14-8
- In-stock
  
  288-36-8
- ~%
- In-stock
  
  956317-36-5
References
- MERCK SHARP andamp; DOHME CORP.; COX, Christopher, D.; COLEMAN, Paul, J.; SCHREIER, John, D. Patent: WO2010/48014 A1, 2010 ; Location in patent: Page/Page column 33-34 ; WO 2010/048014 A1
Route2
- In-stock
  
  288-36-8
- In-stock
  
  52548-14-8
- ~61%
- In-stock
  
  956317-36-5
References
- Wertz, Sebastian; Kodama, Shintaro; Studer, Armido Angewandte Chemie - International Edition, 2011 , vol. 50, # 48 p. 11511 - 11515
Route3
- 103755-53-9
- ~%
- In-stock
  
  956317-36-5
References
- Tian, Qingshan; Chen, Xianmin; Liu, Wei; Wang, Zechao; Shi, Suping; Kuang, Chunxiang Organic and Biomolecular Chemistry, 2013 , vol. 11, # 45 p. 7830 - 7833

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 68.01
LogP 1.27392
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Building Blocks for Pharmaceutical Ingredients

Key Words

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5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

CAS No. 956317-36-5

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