5-(2-Methoxyphenyl)isoxazole-3-carboxylic acid

Base Information

• Chemical Name: 5-(2-Methoxyphenyl)isoxazole-3-carboxylic acid
• CAS No.: 668971-16-2
• Molecular Formula: C11H9NO4
• Molecular Weight: 219.197
• Hs Code.: 2934999090
• European Community (EC) Number: 834-285-5
• DSSTox Substance ID: DTXSID90424458
• Wikidata: Q82237044
• ChEMBL ID: CHEMBL4126827
• Mol file: 668971-16-2.mol

Synonyms:5-(2-methoxyphenyl)isoxazole-3-carboxylic acid;668971-16-2;5-(2-Methoxy-phenyl)-isoxazole-3-carboxylic acid;5-(2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid;SCHEMBL1178011;CHEMBL4126827;DTXSID90424458;UDFIWFVAYAOMRF-UHFFFAOYSA-N;MFCD07377106;STK342151;AKOS000143436;CCG-311469;FS-6287;Diglycidyl-9,9-Bis(4-hydroxyphenyl)fluorene;FT-0677745;5-(2-methoxyphenyl)isoxazole-3-carboxylicacid;EN300-36655;A867373;F1967-0230;Z240119386

Chemical Property of 5-(2-Methoxyphenyl)isoxazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.27E-07mmHg at 25°C
• Boiling Point: 414.7oC at 760 mmHg
• PKA: 3.32±0.10(Predicted)
• Flash Point: 204.6oC
• PSA: 72.56000
• Density: 1.31g/cm3
• LogP: 2.04840
• 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-(2-methoxyphenyl)isoxazole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1C2=CC(=NO2)C(=O)O

Technology Process of 5-(2-Methoxyphenyl)isoxazole-3-carboxylic acid

There total 6 articles about 5-(2-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: 82.0%

→ 5-(2-methoxyphenyl)isoxazole-3-carboxylic acid (668971-16-2)

Guidance literature:

Reference yield: 68.0%

ethyl 5-(2-methoxyphenyl)isoxazole-3-carboxylate (110578-28-4) → 5-(2-methoxyphenyl)isoxazole-3-carboxylic acid (668971-16-2)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 24h;

DOI:10.1016/j.bmc.2013.06.010

Reference yield:

2-Methoxyacetophenone (579-74-8) → 5-(2-methoxyphenyl)isoxazole-3-carboxylic acid (668971-16-2)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium ethanolate / ethanol / 2 h / 50 °C / Reflux

2: hydroxylamine hydrochloride / ethanol / 2 h / Reflux

3: sodium hydroxide / ethanol / 24 h / 20 °C

With hydroxylamine hydrochloride; sodium ethanolate; sodium hydroxide; In ethanol; 1: |Claisen Condensation;

DOI:10.1016/j.bmc.2013.06.010

upstream raw materials:

o-hydroxyacetophenone

2-hydroxy-4-oxo-4-(2-methoxyphenyl)but-2-enoic acid ethyl ester

ethyl 5-(2-methoxyphenyl)isoxazole-3-carboxylate

2-Methoxyacetophenone

Downstream raw materials:

N-(1-adamantyl)-5-(2-methoxyphenyl)isoxazole-3-carboxamide

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