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

Base Information

• Chemical Name: 5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid
• CAS No.: 668971-56-0
• Molecular Formula: C11H9NO4
• Molecular Weight: 219.197
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20360219
• Wikidata: Q82141850
• ChEMBL ID: CHEMBL1468703
• Mol file: 668971-56-0.mol

Synonyms:668971-56-0;5-(3-methoxyphenyl)isoxazole-3-carboxylic acid;5-(3-Methoxy-phenyl)-isoxazole-3-carboxylic acid;5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid;MFCD05238071;MLS000124045;SCHEMBL1179647;CHEMBL1468703;DTXSID20360219;MQNOGHHJKQIZKN-UHFFFAOYSA-N;HMS2477F23;STK341696;AKOS000302797;AB21683;FS-6295;SMR000124563;CS-0082123;5-(3-methoxyphenyl)isoxazole-3-carboxylicacid;D74434;EN300-187110;A914097;BRD-K45055456-001-07-0;F1967-0231;Z1375682915;5-(3-methoxy-phenyl)-isoxazole-3-carboxylic acid, AldrichCPR

Chemical Property of 5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid

Chemical Property:

• PSA: 72.56000
• LogP: 2.04840
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 219.05315777
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

97% ^*data from raw suppliers

5-(3-Methoxy-phenyl)-isoxazole-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid

There total 4 articles about 5-(3-Methoxyphenyl)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: 92.0%

→ 5-(3-methoxyphenyl)isoxazole-3-carboxylic acid (668971-56-0)

Guidance literature:

Reference yield: 69.0%

ethyl 5-(3-methoxyphenyl)isoxazole-3-carboxylate (668971-57-1) → 5-(3-methoxyphenyl)isoxazole-3-carboxylic acid (668971-56-0)

Guidance literature:

With water; lithium hydroxide; In ethanol; at 20 ℃; for 22h;

DOI:10.1021/acsmedchemlett.9b00537

Reference yield:

1-(3-Methoxyphenyl)ethanone (586-37-8) → 5-(3-methoxyphenyl)isoxazole-3-carboxylic acid (668971-56-0)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium ethanolate / ethanol; diethyl ether / 20 °C

2: hydroxylamine hydrochloride / ethanol / 3 h / 80 °C

3: water; lithium hydroxide / ethanol / 22 h / 20 °C

With hydroxylamine hydrochloride; water; sodium ethanolate; lithium hydroxide; In diethyl ether; ethanol;

DOI:10.1021/acsmedchemlett.9b00537

upstream raw materials:

ethyl 5-(3-methoxyphenyl)isoxazole-3-carboxylate

ethyl 2,4-dioxo-4-(3-methoxyphenyl)butanoate

1-(3-Methoxyphenyl)ethanone

Downstream raw materials:

C₁₇H₁₃ClN₂O₃

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