3-Ethyl-5-methylisoxazole-4-carboxylic acid

Base Information

• Chemical Name: 3-Ethyl-5-methylisoxazole-4-carboxylic acid
• CAS No.: 17147-85-2
• Molecular Formula: C7H9NO3
• Molecular Weight: 155.153
• Hs Code.: 2934999090
• European Community (EC) Number: 681-431-7
• DSSTox Substance ID: DTXSID90366228
• Wikidata: Q82151359
• Mol file: 17147-85-2.mol

Synonyms:17147-85-2;3-Ethyl-5-methylisoxazole-4-carboxylic acid;3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid;3-Ethyl-5-methyl-isoxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 3-ethyl-5-methyl-;SCHEMBL2056999;5-Amino-2-chloro-3-picoline?;DTXSID90366228;RSWFHHWVFZWIMV-UHFFFAOYSA-N;MFCD03422293;STK431104;AKOS000302819;LS-01100;4-Isoxazolecarboxylicacid,3-ethyl-5-methyl-;5-Methyl-3-ethylisoxazole-4-carboxylic acid;BB 0257292;CS-0085340;FT-0677988;EN300-12328;A881927;3-Ethyl-5-methylisoxazole-4-carboxylic acid, 97%;J-010729;Z85923398

Chemical Property of 3-Ethyl-5-methylisoxazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.000764mmHg at 25°C
• Melting Point: 121-125 °C
• Refractive Index: 1.509
• Boiling Point: 293.9 °C at 760 mmHg
• Flash Point: 131.5 °C
• PSA: 63.33000
• Density: 1.22g/cm³
• LogP: 1.24360
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 155.058243149
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

97% ^*data from raw suppliers

3-Ethyl-5-methylisoxazole-4-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC1=NOC(=C1C(=O)O)C

Technology Process of 3-Ethyl-5-methylisoxazole-4-carboxylic acid

There total 3 articles about 3-Ethyl-5-methylisoxazole-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: 88.0%

ethyl 3-ethyl-5-methylisoxazole-4-carboxylate (53064-41-8) → 3-ethyl-5-methyl-isoxazole-4-carboxylic acid (17147-85-2)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; ethanol; water; at 20 ℃;

Reference yield:

ethyl 2-acetyl-3-oxopentanoate (17448-81-6) → 3-ethyl-5-methyl-isoxazole-4-carboxylic acid (17147-85-2) + 3-methyl-5-ethylisoxazole-4-carboxylic acid (69083-54-1)

Guidance literature:

With hydrogenchloride; ethanol; hydroxylamine; Erwaermen des Reaktionsprodukts mit wss. NaOH;

Reference yield:

→ 3-ethyl-5-methyl-isoxazole-4-carboxylic acid (17147-85-2)

Guidance literature:

/BRN= 972152/*SnCl4, Hydroxylaminhydrochlorid / NaOH;

DOI:10.1055/s-1978-24903

upstream raw materials:

ethyl 2-acetyl-3-oxopentanoate

ethyl 3-ethyl-5-methylisoxazole-4-carboxylate

Downstream raw materials:

3-ethyl-5-methyl-isoxazole-4-carboxylic acid [2-(4-methoxy-phenylamino)-phenyl]-amide

3-ethyl-5-methyl-isoxazol-4-amine

C₂₁H₂₃N₃O₃

3-ethyl-5-methyl-4-isoxazole carbonyl chloride