Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate

Base Information

• Chemical Name: Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
• CAS No.: 57031-66-0
• Molecular Formula: C₅H₇N₃O₂
• Molecular Weight: 141.129
• Hs Code.: 2933990090
• European Community (EC) Number: 836-210-1
• DSSTox Substance ID: DTXSID50599833
• Wikidata: Q72491784
• Mol file: 57031-66-0.mol

Synonyms:57031-66-0;Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate;1-Methyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester;METHYL 1-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLATE;methyl 1-methyl-1,2,4-triazole-3-carboxylate;MFCD13191558;1H-1,2,4-Triazole-3-carboxylicacid,1-methyl-,methylester(9CI);SCHEMBL1431400;DTXSID50599833;NKPPQSVPTZHGMA-UHFFFAOYSA-N;AMY15688;BCP05629;AKOS015851343;CS-W019187;GS-4473;PB21294;SY110849;DB-072235;EN300-1241629;A847537;Methyl1-methyl-1H-[1,2,4]triazole-3-carboxylate;Z1184933772

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

Chemical Property:

• Boiling Point: 263℃
• PKA: 0.69±0.10(Predicted)
• Flash Point: 113℃
• PSA: 57.01000
• Density: 1.32
• LogP: -0.39830
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 141.053826475
• Heavy Atom Count: 10
• Complexity: 139

Purity/Quality:

97% ^*data from raw suppliers

Methyl1-Methyl-1H-[1,2,4]triazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC(=N1)C(=O)OC

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

There total 8 articles about Methyl 1-methyl-1H-[1,2,4]triazole-3-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: 91.3%

5-bromo-1-methyl-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester (1358573-94-0) → methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate (57031-66-0)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; 1,8-diazabicyclo[5.4.0]undec-7-ene; In methanol; for 16h; under 750.075 Torr; Reagent/catalyst; Solvent; Pressure;

Reference yield: 85.6%

1,2,4-triazole-3-carboxylic acid (4928-87-4) + dimethyl sulfate (77-78-1) → methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate (57031-66-0)

Guidance literature:

With potassium carbonate; In acetone; at 40 ℃; for 4h; Inert atmosphere;

Reference yield: 81.3%

5-trimethylsilyl-1-methyl-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester → methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate (57031-66-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 24h; Inert atmosphere;

upstream raw materials:

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

methyl iodide

1,2,4-triazole-3-carboxylic acid

dimethyl sulfate

Downstream raw materials:

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

(1-methyl-1H-[1,2,4]-triazol-3-yl)methanol

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