methyl 2-(1H-1,2,4-triazol-1-yl)acetate

Base Information

• Chemical Name: methyl 2-(1H-1,2,4-triazol-1-yl)acetate
• CAS No.: 106535-16-4
• Molecular Formula: C₅H₇N₃O₂
• Molecular Weight: 141.129
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80363125
• Wikidata: Q82146694
• Mol file: 106535-16-4.mol

Synonyms:methyl 2-(1H-1,2,4-triazol-1-yl)acetate;106535-16-4;methyl 2-(1,2,4-triazol-1-yl)acetate;Bionet2_000380;SCHEMBL21233106;DTXSID80363125;HMS1365B06;MFCD02186570;STK688557;AKOS002669478;methyl 1H-1,2,4-triazol-1-ylacetate;AC-14369;methyl2-(1H-1,2,4-triazol-1-yl)acetate;CS-0302110;FT-0642623;1H-1,2,4-Triazole-1-aceticacid,methyl ester;EN300-1082862;1H-1,2,4-Triazole-1-acetic acid, methyl ester;4R-0821;J-001605;J-521798

Chemical Property of methyl 2-(1H-1,2,4-triazol-1-yl)acetate

Chemical Property:

• Vapor Pressure: 0.00883mmHg at 25°C
• Refractive Index: 1.567
• Boiling Point: 266.1 °C at 760 mmHg
• Flash Point: 114.7 °C
• PSA: 57.01000
• Density: 1.31 g/cm³
• LogP: -0.54890
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 141.053826475
• Heavy Atom Count: 10
• Complexity: 128

Purity/Quality:

98%min ^*data from raw suppliers

Methyl2-(1H-1,2,4-triazol-1-yl)acetate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CN1C=NC=N1

Technology Process of methyl 2-(1H-1,2,4-triazol-1-yl)acetate

There total 3 articles about methyl 2-(1H-1,2,4-triazol-1-yl)acetate 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: 92.0%

1,2,4-Triazole (288-88-0) + bromoacetic acid methyl ester (96-32-2) → [1,2,4]triazol-1-yl-acetic acid methyl ester (106535-16-4)

Guidance literature:

1,2,4-Triazole; With sodium hydride; In N,N-dimethyl-formamide; paraffin oil; at 0 - 5 ℃; for 2h; Inert atmosphere;

bromoacetic acid methyl ester; In N,N-dimethyl-formamide; paraffin oil; at 100 ℃; for 16h; Solvent; Inert atmosphere;

Reference yield: 80.4%

1,2,4-Triazole (288-88-0) + methyl chloroacetate (96-34-4) → [1,2,4]triazol-1-yl-acetic acid methyl ester (106535-16-4)

Guidance literature:

With sodium carbonate; In toluene; at 90 ℃; for 6h;

Reference yield:

bromoacetic acid methyl ester (96-32-2) + 1,2,4-Triazole (288-88-0,63598-71-0) → C5H7N3O2 + [1,2,4]triazol-1-yl-acetic acid methyl ester (106535-16-4)

Guidance literature:

With 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine; In [D₃]acetonitrile; at 20 ℃; for 24h; regioselective reaction;

DOI:10.1021/jacs.9b02786

upstream raw materials:

1,2,4-Triazole

methyl chloroacetate

bromoacetic acid methyl ester

1,2,4-Triazole

Downstream raw materials:

2-(1H-1,2,4-triazol-1-yl)acetic acid

Refernces

• 1、 -. "Preparation method of imidazole and triazole compound intermediates". Paragraph 0054-0066. . Retrieved 2021/03/30.
• 2、 -. "fukang zuo and its intermediate synthesis method". Paragraph 0021; 0050-0052. . Retrieved 2017/07/07.