Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate
• CAS No.: 866040-66-6
• Molecular Formula: C12H10N2O5
• Molecular Weight: 262.222
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80402301
• Wikidata: Q82205691
• ChEMBL ID: CHEMBL1472264
• Mol file: 866040-66-6.mol

Synonyms:Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate;866040-66-6;Ethyl 5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate;5-(3-Nitro-phenyl)-isoxazole-3-carboxylic acid ethyl ester;MFCD03848619;MLS000696439;CHEMBL1472264;DTXSID80402301;AKOS005096680;SMR000336551;SY015193;CS-0151649;FT-0732989;Ethyl5-(3-nitrophenyl)isoxazole-3-carboxylate;ethyl 5-(3-nitrophenyl)-3-isoxazolecarboxylate;5W-0869;A863115;5-(3-nitrophenyl)isoxazole-3-carboxylic acid ethyl ester

Chemical Property of Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate

Chemical Property:

• PSA: 98.15000
• LogP: 2.94970
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 262.05897142
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

97% ^*data from raw suppliers

5-(3-Nitrophenyl)isoxazole-3-carboxylic acid ethyl ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NOC(=C1)C2=CC(=CC=C2)[N+](=O)[O-]

Technology Process of Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate

There total 5 articles about Ethyl 5-(3-nitrophenyl)isoxazole-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: 97.0%

3-nitrophenylacetylene (3034-94-4) + glycine ethyl ester hydrochloride (623-33-6) → ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate (866040-66-6)

Guidance literature:

With tert.-butylnitrite; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; sodium hydrogencarbonate; zinc dibromide; In tert-butyl methyl ether; at 20 ℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.joc.0c02281

Reference yield: 55.0%

ethyl (Z)-2-fluoro-4-(3-nitrophenyl)-4-oxobut-2-enoate → ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate (866040-66-6)

Guidance literature:

With sodium azide; In acetonitrile; at 80 ℃; for 3h; Schlenk technique;

DOI:10.1016/j.tetlet.2021.153052

Reference yield:

ethyl 4-(3-nitrophenyl)-2,4-dioxobutanoate (57961-49-6) → ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate (866040-66-6)

Guidance literature:

With hydroxylamine hydrochloride; In ethanol; for 3h; Reflux;

DOI:10.1002/ardp.201100345

upstream raw materials:

ethyl 4-(3-nitrophenyl)-2,4-dioxobutanoate

3-Nitroacetophenone

3-nitrophenylacetylene

glycine ethyl ester hydrochloride

Downstream raw materials:

C₁₀H₈N₂O₄

C₁₀H₆N₂O₄

2-amino-3-cyano-7-dimethylamino-4-(5-(3-nitrophenyl)-isoxazol-3-yl)-4H-chromene

5-(3-nitrophenyl)-isoxazole-3-carboxylic acid

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