5-(Hydroxymethyl)isoxazole-3-carboxylic acid

Base Information

• Chemical Name: 5-(Hydroxymethyl)isoxazole-3-carboxylic acid
• CAS No.: 139297-56-6
• Molecular Formula: C₅H₅NO₄
• Molecular Weight: 143.099
• Hs Code.: 2934999090
• European Community (EC) Number: 827-604-4
• DSSTox Substance ID: DTXSID00429015
• Wikidata: Q82241898
• ChEMBL ID: CHEMBL342609
• Mol file: 139297-56-6.mol

Synonyms:139297-56-6;5-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID;5-(hydroxymethyl)-1,2-oxazole-3-carboxylic Acid;5-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLICACID;SCHEMBL744240;CHEMBL342609;DTXSID00429015;MZEMFJMDJPVEDB-UHFFFAOYSA-N;MFCD08234958;STK689815;AKOS003674005;AT36448;5-(Hydroxymethyl)-3-isoxazolecarboxylic acid;EN300-95507;F1905-6496;Z815737212

Chemical Property of 5-(Hydroxymethyl)isoxazole-3-carboxylic acid

Chemical Property:

• PSA: 83.56000
• LogP: -0.13490
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 143.02185764
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

98%min ^*data from raw suppliers

5-(hydroxymethyl)-1,2-oxazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(Hydroxymethyl)isoxazole-3-carboxylic acid

There total 2 articles about 5-(Hydroxymethyl)isoxazole-3-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: 95.0%

ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate (123770-62-7) → 5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid (139297-56-6)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 1.5h;

Reference yield: 95.0%

methyl 5-(hydroxymethyl)isoxazole-3-carboxylate (139297-55-5) → 5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid (139297-56-6)

Guidance literature:

With sodium hydroxide; In ethanol; Ambient temperature;

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

Reference yield:

5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid (139297-56-6) → 3-(2,6-dimethyl phenyl carbamoyl)-5-acetoxymethyl isoxazole (130403-23-5)

Guidance literature:

Multi-step reaction with 2 steps

1: conc. H₂SO₄ / acetic acid

2: 1.) POCl₃, 2.) Et₃N / 1.) THF, 0 deg C, 2.) THF, RT, 12 h

With sulfuric acid; triethylamine; trichlorophosphate; In acetic acid;

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

upstream raw materials:

methyl 5-(hydroxymethyl)isoxazole-3-carboxylate

ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate

Downstream raw materials:

3-allyloxycarbonyl-5-bromomethylisoxazole

3-(2,6-dimethyl phenyl carbamoyl)-5-acetoxymethyl isoxazole

N-(2,6-dimethylphenyl)-5-benzoyloxymethyl-3-isoxazolecarboxamide

D₃₀₁₇

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