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

Base Information

• Chemical Name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
• CAS No.: 956317-36-5
• Molecular Formula: C10H9N3O2
• Molecular Weight: 203.2
• Hs Code.: 2933990090
• European Community (EC) Number: 689-732-5
• DSSTox Substance ID: DTXSID20693236
• Nikkaji Number: J3.100.093I
• Wikidata: Q72491808
• Mol file: 956317-36-5.mol

Synonyms:5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid;956317-36-5;5-methyl-2-(triazol-2-yl)benzoic acid;2-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACID;MFCD18382679;EC 689-732-5;5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoicacid;SCHEMBL934700;AMY336;DTXSID20693236;SRBAGFIYKNQXDV-UHFFFAOYSA-N;BCP07977;CS-M1398;AKOS016011642;DS-6295;PB25675;SY046861;FT-0699760;M2935;5-methyl-2-[1,2,3]triazol-2-yl-benzoic acid;5-methyl-2-(1,2,3-triazol-2-yl) benzoic acid;A854602;2-(2H-1,2,3-Triazole-2-yl)-5-methylbenzoic acid;(+/-) 2-(2H-1,2,3-Triazol-2-yl)-5-methylbenzoic acid;5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid, AldrichCPR;Suvorexant Intermediate

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

Chemical Property:

• Vapor Pressure: 0-0.001Pa at 20-70℃
• Melting Point: 174-176℃
• Boiling Point: 413℃
• PKA: 3.00±0.36(Predicted)
• Flash Point: 204℃
• PSA: 68.01000
• Density: 1.35
• LogP: 1.27390
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 203.069476538
• Heavy Atom Count: 15
• Complexity: 241

Purity/Quality:

99%min ^*data from raw suppliers

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)O
• Use Description: 2-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACID is a chemical compound with applications in various fields. In the pharmaceutical and medicinal sectors, it can serve as a key intermediate in the synthesis of pharmaceutical compounds, particularly those involving the triazole moiety, which is prevalent in many drugs targeting a wide range of medical conditions, including antifungal, antiviral, and anticancer medications. Its unique chemical structure makes it valuable for the development of therapeutic agents. In the field of organic chemistry, this compound can play a critical role as a building block for the creation of complex organic molecules, facilitating the synthesis of a wide array of organic compounds. Its role and significance may vary, but it consistently plays a pivotal role in advancing drug development, chemical synthesis, and the creation of pharmaceutical compounds across these diverse scientific and industrial applications.

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

There total 25 articles about 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic 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: 93.0%

1,2,3-triazole (288-36-8) + 2-iodoyl-5-methylbenzoic acid (52548-14-8) → 2-(2H-1,2,3-triazol-2-yl)-5-methylbenzoic acid (956317-36-5)

Guidance literature:

2-iodoyl-5-methylbenzoic acid; With potassium carbonate; In acetone; at 55 - 60 ℃; for 0.5h; Large scale;

1,2,3-triazole; With copper(l) iodide; In acetone; at 55 - 60 ℃; for 8h; Temperature; Large scale;

Reference yield: 91.0%

5-methyl-2-(2H-1,2,3-triazol-2-yl)-benzonitrile → 2-(2H-1,2,3-triazol-2-yl)-5-methylbenzoic acid (956317-36-5)

Guidance literature:

With potassium hydroxide; Reflux;

DOI:10.1002/ejoc.201701476

Reference yield: 90.0%

ethyl 5-methyl-2-(2H-1,2,3-triazole-2-yl)benzoate → 2-(2H-1,2,3-triazol-2-yl)-5-methylbenzoic acid (956317-36-5)

Guidance literature:

With potassium hydroxide; In ethanol; at 50 ℃; for 6h;

upstream raw materials:

2-iodoyl-5-methylbenzoic acid

1 ,2,3-Triazole

1,2,3-triazole

2-bromo-5-methylbenzoic acid

Downstream raw materials:

allyl 5-methyl-4-(5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl)-1,4-diazepane-1-carboxylate

tert-butyl 3-methyl-4-(5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl)-1,4-diazepane-1-carboxylate

benzyl (5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)-benzoyl]-1,4-diazepane-1-carboxylate

5-methyl-2-(2Η-1,2,3-triazol-2-yl)benzoyl chloride

Refernces

• 1、 -. "Monoacylglycerol Lipase Modulators". Paragraph 0410; 0539-0540; 0613-0614. . Retrieved 2020/04/24.
• 2、 Brotschi, Christine,Roch, Catherine,Gatfield, John,Treiber, Alexander,Williams, Jodi T.,Sifferlen, Thierry,Heidmann, Bibia,Jenck, Francois,Bolli, Martin H.,Boss, Christoph. "Oxadiazole Derivatives as Dual Orexin Receptor Antagonists: Synthesis, Structure–Activity Relationships, and Sleep-Promoting Properties in Rats". supporting information. p. 1257 - 1270. Retrieved 2019/06/17.