Methyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate

Base Information

• Chemical Name: Methyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
• CAS No.: 487034-01-5
• Molecular Formula: C11H8N2O5
• Molecular Weight: 248.195
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60354576
• Nikkaji Number: J3.119.871B
• Wikidata: Q82132804
• Mol file: 487034-01-5.mol

Synonyms:methyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate;DTXSID60354576;STK857356;AKOS001597444;EU-0037577

Chemical Property of Methyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate

Chemical Property:

• PSA: 98.15000
• LogP: 2.55960
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 248.04332136
• Heavy Atom Count: 18
• Complexity: 322

Purity/Quality:

97% ^*data from raw suppliers

Methyl5-(4-Nitrophenyl)isoxazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=NO1)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of Methyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate

There total 3 articles about Methyl 3-(4-nitrophenyl)-1,2-oxazole-5-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: 36.0%

Dimethyl oxalate (553-90-2) + (4-nitrophenyl)ethanone (100-19-6) → 5-(4-nitro-phenyl)-isoxazole-3-carboxylic acid methyl ester (487034-01-5)

Guidance literature:

Dimethyl oxalate; (4-nitrophenyl)ethanone; With sodium methylate; In methanol; for 12h; Heating;

With hydroxylamine hydrochloride; toluene-4-sulfonic acid; In methanol; for 72h; Heating;

DOI:10.1021/ol052895w

Reference yield:

4-(4-Nitro-phenyl)-2,4-dioxo-butyric acid methyl ester (39757-36-3) → 5-(4-nitro-phenyl)-isoxazole-3-carboxylic acid methyl ester (487034-01-5)

Guidance literature:

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

DOI:10.1016/j.bmcl.2008.07.047

Reference yield:

(4-nitrophenyl)ethanone (100-19-6) → 5-(4-nitro-phenyl)-isoxazole-3-carboxylic acid methyl ester (487034-01-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methylate / tetrahydrofuran / 8 h / 20 °C

2: hydroxylamine hydrochloride / methanol / 3 h / Reflux

With hydroxylamine hydrochloride; sodium methylate; In tetrahydrofuran; methanol;

DOI:10.1016/j.bmcl.2012.10.099

upstream raw materials:

Dimethyl oxalate

(4-nitrophenyl)ethanone

4-(4-Nitro-phenyl)-2,4-dioxo-butyric acid methyl ester

Downstream raw materials:

5-[4-(5,5-dimethyl-4-oxo-hexanoylamino)-phenyl]-isoxazole-3-carboxylic acid methyl ester

5-[4-(3-prop-2-ynylcarbamoyl-propionylamino)-phenyl]-isoxazole-3-carboxylic acid methyl ester

5-[4-(3-prop-2-ynylcarbamoyl-propionylamino)-phenyl]-isoxazole-3-carboxylic acid

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