Benzoic acid, 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)-, ethyl ester

Base Information

• Chemical Name: Benzoic acid, 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)-, ethyl ester
• CAS No.: 145440-92-2
• Molecular Formula: C15H16 N2 O4
• Molecular Weight: 288.2985
• DSSTox Substance ID: DTXSID60163024
• Nikkaji Number: J516.547D
• Wikidata: Q83031860
• Mol file: 145440-92-2.mol

Synonyms:BRN 5825450;Benzoic acid, 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)-, ethyl ester;Ethyl 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)benzoate;145440-92-2;DTXSID60163024;LS-37900;3-Methyl-2-[(5-methylisoxazol-3-yl)carbonylamino]benzoic acid ethyl ester

Chemical Property of Benzoic acid, 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)-, ethyl ester

Chemical Property:

• Vapor Pressure: 3.49E-06mmHg at 25°C
• Boiling Point: 386.6°Cat760mmHg
• Flash Point: 187.6°C
• Density: 1.246g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 288.11100700
• Heavy Atom Count: 21
• Complexity: 388

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC(=C1NC(=O)C2=NOC(=C2)C)C

Technology Process of Benzoic acid, 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)-, ethyl ester

There total 2 articles about Benzoic acid, 3-methyl-2-(((5-methyl-3-isoxazolyl)carbonyl)amino)-, ethyl ester 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:

5-methyl-3-isoxazolyl chloride (39499-34-8) + 2-ethoxycarbonyl-6-methyl-aniline (64818-79-7) → 3-Methyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-benzoic acid ethyl ester (145440-92-2)

Guidance literature:

With triethylamine; In toluene; Ambient temperature;

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

Reference yield:

3-methylantranilic acid (4389-45-1) → 3-Methyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-benzoic acid ethyl ester (145440-92-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 42 percent / HCl (gas) / 18 h / Heating

2: Et₃N / toluene / Ambient temperature

With hydrogenchloride; triethylamine; In toluene;

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

Reference yield: 87.0%

3-Methyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-benzoic acid ethyl ester (145440-92-2) → N-(2-methyl-6-hydroxymethylphenyl)-5-methyl-3-isoxazolecarboxamide (145440-96-6)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 ℃;

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

upstream raw materials:

5-methyl-3-isoxazolyl chloride

2-ethoxycarbonyl-6-methyl-aniline

3-methylantranilic acid

Downstream raw materials:

N-(2-methyl-6-hydroxymethylphenyl)-5-methyl-3-isoxazolecarboxamide

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