5-(3,4-Dimethoxyphenyl)isoxazole-3-carboxylic acid

Base Information

• Chemical Name: 5-(3,4-Dimethoxyphenyl)isoxazole-3-carboxylic acid
• CAS No.: 33282-17-6
• Molecular Formula: C₁₂H₁₁NO₅
• Molecular Weight: 249.223
• DSSTox Substance ID: DTXSID30360220
• Wikidata: Q82141851
• Mol file: 33282-17-6.mol

Synonyms:33282-17-6;5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylic acid;5-(3,4-Dimethoxy-phenyl)-isoxazole-3-carboxylic acid;5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid;MFCD05667173;BAS 07803750;5-(3,4-dimethoxyphenyl)-3-isoxazolecarboxylic acid;SCHEMBL17731967;DTXSID30360220;BBL010168;STK346776;AKOS000141703;NCGC00332238-01;VS-02354;BB 0254231;FT-0677352;EN300-83743;AB01326393-02;5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylicacid;A875340;SR-01000368336;SR-01000368336-1;5-(3, 4-dimethoxyphenyl)-isoxazole-3-carboxylic acid;F1967-0245;5-(3,4-Dimethoxyphenyl)-3-isoxazolecarboxylic acid, AldrichCPR

Chemical Property of 5-(3,4-Dimethoxyphenyl)isoxazole-3-carboxylic acid

Chemical Property:

• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 249.06372245
• Heavy Atom Count: 18
• Complexity: 298

Purity/Quality:

97% ^*data from raw suppliers

5-(3,4-Dimethoxy-phenyl)-isoxazole-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)O)OC

Technology Process of 5-(3,4-Dimethoxyphenyl)isoxazole-3-carboxylic acid

There total 4 articles about 5-(3,4-Dimethoxyphenyl)isoxazole-3-carboxylic acid 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:

ethyl 5-(3,4-dimethoxyphenyl)-isoxazole-3-carboxylate (371157-17-4) → 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylic acid (33282-17-6)

Guidance literature:

With potassium hydroxide; In methanol; for 3h; Reflux;

DOI:10.1002/jhet.2273 DOI:10.1002/cbdv.201900746 DOI:10.1002/ardp.202000258

Reference yield:

1-(3,4-dimethoxyphenyl)ethanone (1131-62-0) → 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylic acid (33282-17-6)

Guidance literature:

Multi-step reaction with 3 steps

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

2: hydroxylamine hydrochloride / methanol / 3 h / Reflux

3: sodium hydroxide / tetrahydrofuran / 1 h / 60 °C

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

DOI:10.1016/j.bmcl.2012.10.099

Reference yield:

C13H13NO5 (517870-17-6) → 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylic acid (33282-17-6)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; at 60 ℃; for 1h;

DOI:10.1016/j.bmcl.2012.10.099

upstream raw materials:

1-(3,4-dimethoxyphenyl)ethanone

C₁₃H₁₃NO₅

ethyl 5-(3,4-dimethoxyphenyl)-isoxazole-3-carboxylate

Downstream raw materials:

C₃₄H₃₂N₂O₁₁

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