3-(2-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid

Base Information

• Chemical Name: 3-(2-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
• CAS No.: 508182-19-2
• Molecular Formula: C11H11NO4
• Molecular Weight: 221.213
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10388063
• ChEMBL ID: CHEMBL1987186
• Mol file: 508182-19-2.mol

Synonyms:508182-19-2;3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid;3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid;3-(2-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid;MFCD06011105;MLS-0466817.0001;HMS1557A17;TimTec1_008113;CHEMBL1987186;SCHEMBL20507175;BDBM89506;cid_2978658;DTXSID10388063;BBL040369;STK350242;AKOS000303334;AKOS016345045;LS-03378;EN300-92872;Methylcarbamicacid2-(1-methylethoxy)phenylester;A918355;3-(2-methoxyphenyl)-2-isoxazoline-5-carboxylic acid;3-(2-methoxy-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid, AldrichCPR;3-(2-METHOXYPHENYL)-4,5-DIHYDROISOXAZOLE-5-CARBOXYLIC ACID 95%

Chemical Property of 3-(2-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid

Chemical Property:

• PSA: 68.12000
• LogP: 0.70840
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 221.06880783
• Heavy Atom Count: 16
• Complexity: 302

Purity/Quality:

97% ^*data from raw suppliers

3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1C2=NOC(C2)C(=O)O

Technology Process of 3-(2-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid

There total 2 articles about 3-(2-Methoxyphenyl)-4,5-dihydroisoxazole-5-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: 79.0%

ethyl 3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylate (140946-66-3) → 3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid (508182-19-2)

Guidance literature:

With sodium hydroxide; In ethanol; Heating;

DOI:10.1002/jhet.5570430240

Reference yield:

2-methoxybenzohydroximoyl chloride (74467-01-9) → 3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid (508182-19-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / triethylamine; MgSO₄ / toluene / 20 °C

2: 79 percent / aq. sodium hydroxide / aq. ethanol / Heating

With sodium hydroxide; magnesium sulfate; triethylamine; In ethanol; toluene;

DOI:10.1002/jhet.5570430240

Reference yield:

3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid (508182-19-2) → 2-methoxy-benzonitrile (6609-56-9)

Guidance literature:

Multi-step reaction with 2 steps

1: oxalyl chloride / benzene / 1.5 h / Heating

2: 49 percent / triethylamine / benzene / 1 h / Heating

With oxalyl dichloride; triethylamine; In benzene;

DOI:10.1002/jhet.5570430240

upstream raw materials:

ethyl 3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylate

2-methoxybenzohydroximoyl chloride

Downstream raw materials:

3-(2-methoxy-phenyl)-4,5-dihydro-isoxazole-5-carbonyl chloride

2-methoxy-benzonitrile

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