3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester

Base Information

• Chemical Name: 3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester
• CAS No.: 19688-04-1
• Molecular Formula: C13H11NO4
• Molecular Weight: 245.23
• DSSTox Substance ID: DTXSID90173353
• Nikkaji Number: J94.659A
• Wikidata: Q83043407
• Mol file: 19688-04-1.mol

Synonyms:3-ISOXAZOLECARBOXYLIC ACID, 4-BENZOYL-, ETHYL ESTER;19688-04-1;4-Benzoyl-3-isoxazolecarboxylic acid ethyl ester;ethyl 4-benzoyl-1,2-oxazole-3-carboxylate;BRN 0992468;SCHEMBL5750757;DTXSID90173353;LS-86598

Chemical Property of 3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester

Chemical Property:

• Vapor Pressure: 6.1E-06mmHg at 25°C
• Boiling Point: 378.9°C at 760 mmHg
• Flash Point: 182.9°C
• PSA: 69.40000
• Density: 1.238g/cm³
• LogP: 2.08230
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 245.06880783
• Heavy Atom Count: 18
• Complexity: 312

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=NOC=C1C(=O)C2=CC=CC=C2

Technology Process of 3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester

There total 2 articles about 3-Isoxazolecarboxylic acid, 4-benzoyl-, 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: 64.0%

C15H17NO4 (1108611-31-9) → C13H11NO4 + 4-benzoyl-isoxazole-3-carboxylic acid ethyl ester (19688-04-1)

Guidance literature:

With pyridine; boron trifluoride diethyl etherate; hydroxylamine hydrochloride; In acetonitrile; at 20 ℃; for 5h; regioselective reaction;

DOI:10.1039/c7ra13343j

Reference yield:

ethyl chlorooximidoacetate (95080-93-6) + benzoylacetaldehyde sodium salt (41125-10-4,20717-88-8) → 4-benzoyl-isoxazole-3-carboxylic acid ethyl ester (19688-04-1)

Guidance literature:

In ethanol;

Reference yield: 85.0%

methylhydrazine (60-34-4) + 4-benzoyl-isoxazole-3-carboxylic acid ethyl ester (19688-04-1) → 6-Methyl-4-phenylisoxazolo<3,4-d>pyridazin-7(6H)-one (25505-98-0)

Guidance literature:

With PPA; In ethanol; at 110 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)79730-9

upstream raw materials:

ethyl chlorooximidoacetate

benzoylacetaldehyde sodium salt

C₁₅H₁₇NO₄

Downstream raw materials:

4,6-diphenyl-6H-isoxazolo[3,4-d]pyridazin-7-one

6-Methyl-4-phenylisoxazolo<3,4-d>pyridazin-7(6H)-one

6-(2-morpholin-4-yl-ethyl)-4-phenyl-6H-isoxazolo[3,4-d]pyridazin-7-one

6-(2-dimethylamino-ethyl)-4-phenyl-6H-isoxazolo[3,4-d]pyridazin-7-one