5-Tert-butyl-isoxazole-4-carboxylic acid

Base Information

• Chemical Name: 5-Tert-butyl-isoxazole-4-carboxylic acid
• CAS No.: 134541-06-3
• Molecular Formula: C8H11NO3
• Molecular Weight: 169.18
• DSSTox Substance ID: DTXSID70564028
• Nikkaji Number: J396.797B
• Wikidata: Q82448595
• Mol file: 134541-06-3.mol

Synonyms:134541-06-3;5-TERT-BUTYL-ISOXAZOLE-4-CARBOXYLIC ACID;5-(tert-Butyl)isoxazole-4-carboxylic acid;5-tert-Butyl-1,2-oxazole-4-carboxylic acid;SCHEMBL16234890;DTXSID70564028;AKOS006229100;5-(tert-Butyl)isoxazole-4-carboxylicacid;CS-0345122;F30611;EN300-1241640;A854016;A1-04747;F8885-0136

Chemical Property of 5-Tert-butyl-isoxazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 135-136 °C(Solv: ligroine (8032-32-4))
• Refractive Index: 1.491
• Boiling Point: 300.7°Cat760mmHg
• PKA: 2.55±0.10(Predicted)
• Flash Point: 135.7°C
• PSA: 63.33000
• Density: 1.169g/cm³
• LogP: 1.67030
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.07389321
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

5-(tert-Butyl)isoxazole-4-carboxylicacid 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=C(C=NO1)C(=O)O

Technology Process of 5-Tert-butyl-isoxazole-4-carboxylic acid

There total 2 articles about 5-Tert-butyl-isoxazole-4-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: 80.0%

5-tert-Butyl-isoxazole-4-carboxylic acid ethyl ester (134540-97-9) → 5-tert.Butyl-4-isoxazolecarboxylic acid (134541-06-3)

Guidance literature:

With hydrogenchloride; acetic acid; for 12h; Heating;

Reference yield:

ethyl 2-((dimethylamino)methylene)-4,4-dimethyl-3-oxopentanoate (116344-10-6) → 5-tert.Butyl-4-isoxazolecarboxylic acid (134541-06-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / NH₂OH*HCl / methanol / 1 h / Heating

2: 80 percent / conc.HCl, AcOH / 12 h / Heating

With hydrogenchloride; hydroxylamine hydrochloride; acetic acid; In methanol;

Reference yield: 97.0%

5-tert.Butyl-4-isoxazolecarboxylic acid (134541-06-3) → 5-tert-Butyl-isoxazole-4-carbonyl chloride (136995-27-2)

Guidance literature:

With thionyl chloride; at 70 ℃; for 1h;

upstream raw materials:

5-tert-Butyl-isoxazole-4-carboxylic acid ethyl ester

ethyl 2-((dimethylamino)methylene)-4,4-dimethyl-3-oxopentanoate

Downstream raw materials:

5-tert-Butyl-isoxazole-4-carbonyl chloride

5-tert-butyl-4-isoxazolemethanol

5-tert-butyl-4-isoxazoleacetonitrile

5-tert-Butyl-isoxazole-4-carboxylic acid (4-trifluoromethyl-phenyl)-amide

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