methyl 1H-1,2,3-triazole-4-carboxylate

Base Information

• Chemical Name: methyl 1H-1,2,3-triazole-4-carboxylate
• CAS No.: 877309-59-6
• Molecular Formula: C₄H₅N₃O₂
• Molecular Weight: 127.103
• European Community (EC) Number: 816-665-2,866-417-2
• DSSTox Substance ID: DTXSID60412928
• Nikkaji Number: J1.762.160B
• Wikidata: Q27465742
• Mol file: 877309-59-6.mol

Synonyms:4967-77-5;methyl 1H-1,2,3-triazole-4-carboxylate;877309-59-6;METHYL 1,2,3-TRIAZOLE-4-CARBOXYLATE;Methyl 2h-1,2,3-Triazole-4-Carboxylate;Methyl 2H-triazole-4-carboxylate;2H-1,2,3-Triazole-4-carboxylic acid, methyl ester;Methyl 1H-1,2,3-triazole-5-carboxylate;2H-1,2,3-Triazole-4-carboxylic acid, methyl ester (9CI);MFCD12912989;1H-1,2,3-Triazole-5-carboxylic acid methyl ester;1H-1,2,3-Triazole-4-carboxylic acid, methyl ester;SCHEMBL2210189;DTXSID60412928;methyl 1H-triazole-5-carboxylate;FZXQUCUWEZQIHL-UHFFFAOYSA-N;AMY20525;MFCD16878883;AKOS009248416;AKOS028108776;BS-3760;CS-W006657;Methyl2h-1,2,3-Triazole-4-Carboxylate;SY008373;FT-0708166;EN300-51644;O11878;AB01005629-01;A871754;Methyl 1 pound not2 pound not3-Triazole-4-carboxylate;Q27465742;Z803145208

Chemical Property of methyl 1H-1,2,3-triazole-4-carboxylate

Chemical Property:

• Boiling Point: 279℃
• PKA: 6.84±0.70(Predicted)
• Flash Point: 123℃
• PSA: 67.87000
• Density: 1.380
• LogP: -0.40870
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 127.038176411
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl2H-1,2,3-triazole-4-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=NNN=C1

Technology Process of methyl 1H-1,2,3-triazole-4-carboxylate

There total 2 articles about methyl 1H-1,2,3-triazole-4-carboxylate 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: 100.0%

propynoic acid methyl ester (922-67-8) → methyl 2H-1,2,3-triazole-4-carboxylate (877309-59-6)

Guidance literature:

With trimethylsilylazide; at 100 ℃; for 24h;

DOI:10.1021/acs.jmedchem.8b00938

Reference yield:

→ methyl 2H-1,2,3-triazole-4-carboxylate (877309-59-6)

Guidance literature:

Na-Azid, Acetylenderiv.;

DOI:10.1016/S0040-4020(01)93480-5

Reference yield:

methyl 2H-1,2,3-triazole-4-carboxylate (877309-59-6) → methyl 2-phenyl-2H-1,2,3-triazole-4-carboxylate (62289-79-6)

Guidance literature:

With Fe(aca)3; caesium carbonate; copper(II) oxide; In N,N-dimethyl-formamide; at 100 ℃; for 24h;

DOI:10.1021/jo5008306

upstream raw materials:

propynoic acid methyl ester

Downstream raw materials:

methyl 2-phenyl-2H-1,2,3-triazole-4-carboxylate

Refernces

• 1、 Van Rooden, Eva J.,Kreekel, Roy,Hansen, Thomas,Janssen, Antonius P. A.,Van Esbroeck, Annelot C. M.,Den Dulk, Hans,Van Den Berg, Richard J. B. H. N.,Codée, Jeroen D. C.,Van Der Stelt, Mario. "Two-step activity-based protein profiling of diacylglycerol lipase". supporting information. p. 5250 - 5253. Retrieved 2018/08/03.