Ethyl isoxazole-5-carboxylate

Base Information

• Chemical Name: Ethyl isoxazole-5-carboxylate
• CAS No.: 173850-41-4
• Molecular Formula: C₆H₇NO₃
• Molecular Weight: 141.126
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70443627
• Nikkaji Number: J2.970.372H
• Wikidata: Q82261518
• Mol file: 173850-41-4.mol

Synonyms:Ethyl isoxazole-5-carboxylate;173850-41-4;Ethyl 1,2-oxazole-5-carboxylate;5-ISOXAZOLECARBOXYLICACID,ETHYLESTER;isoxazole-5-carboxylic acid ethyl ester;5-Isoxazolecarboxylicacid,ethylester(9CI);5-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER;Ethylisoxazole-5-carboxylate;SCHEMBL916156;DTXSID70443627;AMY38619;YGA85041;MFCD18830699;5-Isoxazolecarboxylic acid,ethyl ester;AKOS009493269;5-Isoxazolecarboxylic acid, ethyl ester;AS-10633;CS-0044017;FT-0720203;F13842;A934661

Chemical Property of Ethyl isoxazole-5-carboxylate

Chemical Property:

• PSA: 52.33000
• LogP: 0.85130
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 141.042593085
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethylisoxazole-5-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=NO1

Technology Process of Ethyl isoxazole-5-carboxylate

There total 2 articles about Ethyl isoxazole-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: 59.0%

C13H13NO3 (1313396-19-8) → 5-isoxazolecarboxylic acid ethyl ester (173850-41-4)

Guidance literature:

With silver tetrafluoroborate; phenol; In tetrahydrofuran; for 7h; Reflux;

DOI:10.1016/j.tet.2011.04.083

Reference yield:

isoxazole-5-carboxylic acid (21169-71-1) + ethanol (64-17-5) → 5-isoxazolecarboxylic acid ethyl ester (173850-41-4)

Guidance literature:

With hydrogenchloride; for 5h; Heating / reflux;

Reference yield:

5-isoxazolecarboxylic acid ethyl ester (173850-41-4) + 2,6-dimethylaniline (87-62-7) → Isoxazole-5-carboxylic acid (2,6-dimethyl-phenyl)-amide (145441-08-3)

Guidance literature:

With sodium hydroxide; thionyl chloride; Multistep reaction;

DOI:10.1016/0223-5234(92)90137-P

upstream raw materials:

isoxazole-5-carboxylic acid

ethanol

C₁₃H₁₃NO₃

Downstream raw materials:

Isoxazole-5-carboxylic acid (2,6-dimethyl-phenyl)-amide

5-(hydroxymethyl)isoxazole

2-Amino-4-isoxazol-5-yl-6-methylsulfanyl-pyrimidine-5-carbonitrile