Ethyl 3,5-dimethylisoxazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 3,5-dimethylisoxazole-4-carboxylate
• CAS No.: 17147-42-1
• Molecular Formula: C8H11NO3
• Molecular Weight: 169.18
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID60353004
• Nikkaji Number: J266.794K
• Wikidata: Q72474559
• Mol file: 17147-42-1.mol

Synonyms:ethyl 3,5-dimethylisoxazole-4-carboxylate;17147-42-1;ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate;Ethyl 3,5-dimethyl-4-isoxazolecarboxylate;Ethyl 3,5-Dimethyl-isoxazole-4-carboxylate;4-ISOXAZOLECARBOXYLIC ACID, 3,5-DIMETHYL-, ETHYL ESTER;3,5-dimethyl-isoxazole-4-carboxylic acid ethyl ester;3,5-DIMETHYLISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;1-Testosteronetetrahydropyran;SCHEMBL2775305;DTXSID60353004;OQRHVDXUJAQVNT-UHFFFAOYSA-N;HMS1732J05;4-carbethoxy-3,5-dimethylisoxazole;4-carboethoxy-3,5-dimethylisoxazole;BBL039653;MFCD00052557;STK349057;4-carboethoxy-3,5-dimethyl-isoxazole;AKOS001079490;8K-591S;AB02199;ethyl3,5-dimethylisoxazole-4-carboxylate;BP-10525;BB 0258843;E1212;FT-0679629;EN300-16191;J-520831;Z54444003

Chemical Property of Ethyl 3,5-dimethylisoxazole-4-carboxylate

Chemical Property:

• Vapor Pressure: 0.0453mmHg at 25°C
• Refractive Index: 1.472
• Boiling Point: 237.2 °C at 760 mmHg
• PKA: -2.52±0.28(Predicted)
• Flash Point: 97.3 °C
• PSA: 52.33000
• Density: 1.11g/cm³
• LogP: 1.46810
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.07389321
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99.9% ^*data from raw suppliers

Ethyl 3- ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(ON=C1C)C

Technology Process of Ethyl 3,5-dimethylisoxazole-4-carboxylate

There total 11 articles about Ethyl 3,5-dimethylisoxazole-4-carboxylate 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: 75.0%

4-ethoxycarbonyl-3,5-dimethyl-5-nitro-2-isoxazoline (74069-19-5) → ethyl 3,5-dimethylisoxazole-4-carboxylate (17147-42-1)

Guidance literature:

for 168h; Ambient temperature;

DOI:10.1248/cpb.28.3296

Reference yield: 48.5%

Nitroethane (79-24-3) + ethyl 3-pyrrolidinobut-2-enoate (2723-42-4,54716-02-8,70526-06-6) → ethyl 3,5-dimethylisoxazole-4-carboxylate (17147-42-1)

Guidance literature:

With triethylamine; trichlorophosphate; In chloroform; for 0.166667h; Inert atmosphere; Cooling with ice;

DOI:10.1016/j.bmcl.2018.07.026

Reference yield:

(Z)-3-pyrrolidin-1-yl-but-2-enoic acid ethyl ester (70526-06-6) → ethyl 3,5-dimethylisoxazole-4-carboxylate (17147-42-1)

Guidance literature:

With triethylamine; trichlorophosphate; In chloroform;

upstream raw materials:

ethyl 2-acetylacetoacetate

Nitroethane

ethyl 3-pyrrolidinobut-2-enoate

4-ethoxycarbonyl-3,5-dimethyl-5-nitro-2-isoxazoline

Downstream raw materials:

3,5-dimethyl-4-isoxazolecarboxylic acid

3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrazide

3-methyl-5-styryl-isoxazole-4-carboxylic acid

ethyl 5-bromomethyl-3-methyl-4-isoxazolecarboxylate