methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate

Base Information

• Chemical Name: methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate
• CAS No.: 91306-60-4
• Molecular Formula: C13H12 N4 O6
• Molecular Weight: 320.26
• DSSTox Substance ID: DTXSID80377661
• Wikidata: Q82166965
• Mol file: 91306-60-4.mol

Synonyms:91306-60-4;methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate;methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)triazole-4-carboxylate;METHYL5-(2-METHOXY-2-OXOETHYL)-1-(4-NITROPHENYL)-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE;DTXSID80377661;MFCD00138714;AKOS005079674;12C-066

Chemical Property of methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate

Chemical Property:

• Vapor Pressure: 5.68E-11mmHg at 25°C
• Melting Point: 165-167°C
• Boiling Point: 521.4°Cat760mmHg
• Flash Point: 269.2°C
• PSA: 129.13000
• Density: 1.48g/cm³
• LogP: 1.20080
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 320.07568412
• Heavy Atom Count: 23
• Complexity: 460

Purity/Quality:

99% ^*data from raw suppliers

Methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=C(N=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC

Technology Process of methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate

There total 2 articles about methyl 5-(2-methoxy-2-oxoethyl)-1-(4-nitrophenyl)-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: 94.0%

4-nitrophenyl azide (1516-60-5) + 3-oxopentanedioic acid dimethyl ester (1830-54-2) → methyl 4-methoxycarbonyl-1-p-nitrophenyl-1,2,3-triazol-5-ylacetate (91306-60-4)

Guidance literature:

With triethylamine; In methanol; for 24h; Heating;

Reference yield: 26.0%

4-nitrophenyl azide (1516-60-5) + penta-2,3-dienedioic acid dimethyl ester (1712-36-3) → methyl 4-methoxycarbonyl-1-p-nitrophenyl-1,2,3-triazol-5-ylacetate (91306-60-4) + methyl 5-methoxycarbonyl-1-p-nitrophenyl-1,2,3-triazol-4-ylacetate

Guidance literature:

In benzene; for 144h; Heating;

Reference yield: 41.0%

methyl 4-methoxycarbonyl-1-p-nitrophenyl-1,2,3-triazol-5-ylacetate (91306-60-4) → 5-(Diazo-methoxycarbonyl-methyl)-1-(4-nitro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid methyl ester (114462-84-9)

Guidance literature:

With sodium hydroxide; 4-toluenesulfonyl azide; tetrabutylammomium bromide; In water; benzene;

upstream raw materials:

4-nitrophenyl azide

3-oxopentanedioic acid dimethyl ester

penta-2,3-dienedioic acid dimethyl ester

Downstream raw materials:

5-(Diazo-methoxycarbonyl-methyl)-1-(4-nitro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid methyl ester

5-(7-Methoxycarbonyl-bicyclo[4.1.0]hepta-2,4-dien-7-yl)-1-(4-nitro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid methyl ester

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