[5-(2-Thienyl)-3-isoxazolyl]methanol

Base Information

• Chemical Name: [5-(2-Thienyl)-3-isoxazolyl]methanol
• CAS No.: 194491-44-6
• Molecular Formula: C₈H₇NO₂S
• Molecular Weight: 181.215
• Hs Code.: 2934999090
• European Community (EC) Number: 655-235-7
• DSSTox Substance ID: DTXSID80380175
• Wikidata: Q27453934
• ChEMBL ID: CHEMBL1230155
• Mol file: 194491-44-6.mol

Synonyms:194491-44-6;[5-(2-thienyl)-3-isoxazolyl]methanol;[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanol;(5-(thiophen-2-yl)isoxazol-3-yl)methanol;(5-thiophen-2-yl-1,2-oxazol-3-yl)methanol;(5-Thiophen-2-Ylisoxazol-3-Yl)methanol;CHEMBL1230155;(5-(2-THIENYL)-3-ISOXAZOLYL)METHANOL;3-Isoxazolemethanol,5-(2-thienyl)-;3MQ;4b0j;SCHEMBL19668537;DTXSID80380175;CHEBI:192573;BDBM50458416;MFCD03086162;AKOS002671691;SDCCGMLS-0066041.P001;AS-82540;(5-Thiophen-2-yl-isoxazol-3-yl)-methanol;CS-0073743;FT-0605438;E79106;EN300-236388;W-206437;Q27453934;F2135-0540;Z431952948

Chemical Property of [5-(2-Thienyl)-3-isoxazolyl]methanol

Chemical Property:

• Vapor Pressure: 5.3E-06mmHg at 25°C
• Melting Point: 54-55
• Boiling Point: 366°Cat760mmHg
• Flash Point: 175.2°C
• PSA: 74.50000
• Density: 1.351g/cm³
• LogP: 1.89540
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.01974964
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

97% ^*data from raw suppliers

[5-(Thiophen-2-yl)-1,2-oxazol-3-yl]methanol ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C2=CC(=NO2)CO
• Uses: 5-(2-Thienyl)-3-isoxazolemethanol can be used as LpxC inhibitors.

Technology Process of [5-(2-Thienyl)-3-isoxazolyl]methanol

There total 7 articles about [5-(2-Thienyl)-3-isoxazolyl]methanol 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: 82.0%

5-(2-thienyl)-3-isoxazolecarboxylic acid methyl ester (517870-23-4) → [5-(2-thienyl)isoxazol-3-yl]methanol (194491-44-6)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 0 - 50 ℃; for 5h;

DOI:10.1016/j.ejmech.2019.111635

Reference yield: 48.0%

ethyl 5-(2-thiophenyl)-isoxazole-3-carboxylate (90924-54-2) → [5-(2-thienyl)isoxazol-3-yl]methanol (194491-44-6)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 0 - 20 ℃;

DOI:10.1002/chem.201102571

Reference yield:

2-Acetylthiophene (88-15-3,97511-16-5) → [5-(2-thienyl)isoxazol-3-yl]methanol (194491-44-6)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium tert-butylate / toluene / 0 - 20 °C

2: hydroxylamine hydrochloride / ethanol / 3 h / Reflux

3: sodium tetrahydroborate / ethanol / 0 - 20 °C

With sodium tetrahydroborate; hydroxylamine hydrochloride; potassium tert-butylate; In ethanol; toluene;

DOI:10.1002/chem.201102571

upstream raw materials:

2-Acetylthiophene

2-Acetyl-5-bromothiophene

ethyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

ethyl 5-(2-thiophenyl)-isoxazole-3-carboxylate

Downstream raw materials:

5-(2-thienyl)isoxazole-3-carbaldehyde

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