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

Base Information

• Chemical Name: 3-(2-Fluorophenyl)isoxazole-5-carboxylic acid
• CAS No.: 842973-74-4
• Molecular Formula: C10H6FNO3
• Molecular Weight: 207.161
• DSSTox Substance ID: DTXSID80390274
• Wikidata: Q82186834
• Mol file: 842973-74-4.mol

Synonyms:3-(2-fluorophenyl)isoxazole-5-carboxylic acid;842973-74-4;3-(2-fluorophenyl)-1,2-oxazole-5-carboxylic acid;3-(2-Fluoro-phenyl)-isoxazole-5-carboxylic acid;MFCD06011108;3-(2-Fluorophenyl)isoxazole-5-carboxylicacid;SCHEMBL4277391;DTXSID80390274;BNNODLZYXWQEES-UHFFFAOYSA-N;BBL039450;STK341641;AKOS000303340;NCGC00319408-01;LS-03313;EN300-92834;3-(2-fluorophenyl)-isoxazole-5-carboxylic acid;AB01315789-02;A923276;SR-01000325084;SR-01000325084-1;Z369737534;3-(2-fluoro-phenyl)-isoxazole-5-carboxylic acid, AldrichCPR

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

Chemical Property:

• Boiling Point: 421.5±35.0 °C(Predicted)
• PKA: 2.11±0.10(Predicted)
• PSA: 63.33000
• Density: 1.404±0.06 g/cm3(Predicted)
• LogP: 2.17890
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 207.03317122
• Heavy Atom Count: 15
• Complexity: 249

Purity/Quality:

97% ^*data from raw suppliers

3-(2-fluorophenyl)isoxazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NOC(=C2)C(=O)O)F

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

There total 1 articles about 3-(2-Fluorophenyl)isoxazole-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: 60.0%

[3-(2-fluorophenyl)isoxazol-5-yl]methanol (953046-62-3) → 3-(2-fluorophenyl)isoxazole-5-carboxylic acid (842973-74-4)

Guidance literature:

[3-(2-fluorophenyl)isoxazol-5-yl]methanol; With potassium permanganate; In acetone; at -5 - 0 ℃; for 6h;

With hydrogenchloride; In diethyl ether; water; for 0.5h; Product distribution / selectivity;

Reference yield: 53.0%

3-amino-N,N-dimethylpropionamide hydrochloride (173336-89-5) + 3-(2-fluorophenyl)isoxazole-5-carboxylic acid (842973-74-4) → N-[3-(dimethylamino)-3-oxopropyl]-3-(2-fluorophenyl)isoxazole-5-carboxamide

Guidance literature:

With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

DOI:10.1016/j.bmcl.2020.127425

Reference yield:

3-(2-fluorophenyl)isoxazole-5-carboxylic acid (842973-74-4) → 3-(2-fluorophenyl)-isoxazole-5-carbonyl chloride

Guidance literature:

With oxalyl dichloride; In tetrahydrofuran; at 20 ℃; for 2h;

upstream raw materials:

[3-(2-fluorophenyl)isoxazol-5-yl]methanol

Downstream raw materials:

(R)-3-{N-(5'-chloro-2'-fluorobiphenyl-4-ylmethyl)-N'-[3-(2-fluorophenyl)isoxazole-5-carbonyl]-hydrazino}-2-hydroxypropionic acid

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