3,5-Diethyl-isoxazole-4-carboxylic acid

Base Information

• Chemical Name: 3,5-Diethyl-isoxazole-4-carboxylic acid
• CAS No.: 216700-85-5
• Molecular Formula: C₈H₁₁NO₃
• Molecular Weight: 169.18
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80374236
• Wikidata: Q82162754
• Mol file: 216700-85-5.mol

Synonyms:216700-85-5;3,5-Diethyl-isoxazole-4-carboxylic acid;3,5-diethylisoxazole-4-carboxylic acid;4-Isoxazolecarboxylicacid, 3,5-diethyl-;3,5-diethyl-1,2-oxazole-4-carboxylic acid;SCHEMBL6560660;DTXSID80374236;HMS1702C21;CS-B1745;MFCD04117280;AKOS000505697;CS-13466;BB 0253308

Chemical Property of 3,5-Diethyl-isoxazole-4-carboxylic acid

Chemical Property:

• PSA: 63.33000
• LogP: 1.49760
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.07389321
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

3,5-Diethyl-isoxazole-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(C(=NO1)CC)C(=O)O

Technology Process of 3,5-Diethyl-isoxazole-4-carboxylic acid

There total 3 articles about 3,5-Diethyl-isoxazole-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:

3,5-diethyl-4-methylacetateisoxazole → 3,5-diethylisoxazolyl-4-carboxylic acid (216700-85-5)

Guidance literature:

With water; Alkaline conditions;

Reference yield:

methyl propanoyl acetate (30414-53-0) → 3,5-diethylisoxazolyl-4-carboxylic acid (216700-85-5)

Guidance literature:

Multi-step reaction with 3 steps

1: calcium hydroxide / tert-butyl methyl ether

2: hydroxylamine hydrochloride / water / 40 °C

3: water / Alkaline conditions

With hydroxylamine hydrochloride; water; calcium hydroxide; In tert-butyl methyl ether; water;

Reference yield:

3-oxo-2-propionyl-pentanoic acid methyl ester (158511-22-9) → 3,5-diethylisoxazolyl-4-carboxylic acid (216700-85-5)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine hydrochloride / water / 40 °C

2: water / Alkaline conditions

With hydroxylamine hydrochloride; water; In water;

upstream raw materials:

methyl propanoyl acetate

3-oxo-2-propionyl-pentanoic acid methyl ester

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