5-Isoxazolecarboxamide, 3-methyl-N-(2,4,6-trimethylphenyl)-

Base Information

• Chemical Name: 5-Isoxazolecarboxamide, 3-methyl-N-(2,4,6-trimethylphenyl)-
• CAS No.: 145441-11-8
• Molecular Formula: C₁₄H₁₆N₂O₂
• Molecular Weight: 244.293
• DSSTox Substance ID: DTXSID70163030
• Nikkaji Number: J516.573C
• Wikidata: Q83031870
• Mol file: 145441-11-8.mol

Synonyms:145441-11-8;5-Isoxazolecarboxamide, 3-methyl-N-(2,4,6-trimethylphenyl)-;BRN 5818900;3-methyl-N-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxamide;3-Methyl-N-(2,4,6-trimethylphenyl)-5-isoxazolecarboxamide;N-Mesityl-3-methylisoxazole-5-carboxamide;DTXSID70163030;BNSLYXOSOALCFO-UHFFFAOYSA-N;AKOS003560320;LS-86582;3-Methyl-N-(2,4,6-trimethylphenyl)isoxazole-5-carboxamide

Chemical Property of 5-Isoxazolecarboxamide, 3-methyl-N-(2,4,6-trimethylphenyl)-

Chemical Property:

• Vapor Pressure: 0.000334mmHg at 25°C
• Boiling Point: 319.7°Cat760mmHg
• Flash Point: 147.1°C
• PSA: 55.13000
• Density: 1.166g/cm³
• LogP: 3.23350
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 244.121177757
• Heavy Atom Count: 18
• Complexity: 296

Purity/Quality:

5-ISOXAZOLECARBOXAMIDE, 3-METHYL-N-(2,4,6-TRIMETHYLPHENYL)- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)NC(=O)C2=CC(=NO2)C)C

Technology Process of 5-Isoxazolecarboxamide, 3-methyl-N-(2,4,6-trimethylphenyl)-

There total 3 articles about 5-Isoxazolecarboxamide, 3-methyl-N-(2,4,6-trimethylphenyl)- 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:

ethyl 2,4-diketopentanoate (615-79-2) → 3-Methyl-isoxazole-5-carboxylic acid (2,4,6-trimethyl-phenyl)-amide (145441-11-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 72 percent / H₂NOH*HCl, 20percent aq. NaOH / 2 h / Ambient temperature

2: 75 percent / conc. H₂SO₄ / ethanol / 5 h / Heating

3: 1.) NaOH, 2.) SOCl₂

With sodium hydroxide; thionyl chloride; sulfuric acid; hydroxylamine hydrochloride; In ethanol;

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

Reference yield:

ethyl-4-hydroximino-2-oxopentanoate (13081-00-0) → 3-Methyl-isoxazole-5-carboxylic acid (2,4,6-trimethyl-phenyl)-amide (145441-11-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / conc. H₂SO₄ / ethanol / 5 h / Heating

2: 1.) NaOH, 2.) SOCl₂

With sodium hydroxide; thionyl chloride; sulfuric acid; In ethanol;

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

Reference yield:

3-methylisoxazole-5-carboxylic acid ethyl ester (63366-79-0) + 2,4,6-trimethylaniline (88-05-1) → 3-Methyl-isoxazole-5-carboxylic acid (2,4,6-trimethyl-phenyl)-amide (145441-11-8)

Guidance literature:

With sodium hydroxide; thionyl chloride; Multistep reaction;

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

upstream raw materials:

3-methylisoxazole-5-carboxylic acid ethyl ester

2,4,6-trimethylaniline

ethyl-4-hydroximino-2-oxopentanoate

ethyl 2,4-diketopentanoate

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