5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole

Base Information

• Chemical Name: 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
• CAS No.: 98033-68-2
• Molecular Formula: C18H21ClN2O3
• Molecular Weight: 348.8239
• UNII: IVZ08DAW25
• DSSTox Substance ID: DTXSID50913499
• Nikkaji Number: J294.089B
• Wikidata: Q27097904
• Metabolomics Workbench ID: 56784
• ChEMBL ID: CHEMBL6444

Synonyms:WIN 53338;WIN-53338;WIN53338

Chemical Property of 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole

Chemical Property:

• Vapor Pressure: 8.71E-11mmHg at 25°C
• Boiling Point: 530°C at 760 mmHg
• Flash Point: 274.4°C
• Density: 1.27g/cm³
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 348.1240702
• Heavy Atom Count: 24
• Complexity: 421

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl

Technology Process of 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole

There total 3 articles about 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole 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: 65.8%

5-(5-bromopentyl)-3-methylisoxazole (98033-85-3) + 3-chloro-4-(4,5-dihydro-2-oxazoyl)phenol hydrochloride (98033-81-9) → 5-<5-<2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy>pentyl>-3-methylisoxazole (98033-68-2)

Guidance literature:

With potassium carbonate; sodium iodide; In acetonitrile; for 24h; Heating;

DOI:10.1021/jm00385a021

Reference yield:

ethyl 3-chloro-4-hydroxybenzoate (16357-41-8) → 5-<5-<2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy>pentyl>-3-methylisoxazole (98033-68-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 82 percent / 2 h / 135 °C

2: 97.7 percent / thionyl chloride / various solvent(s) / 1.5 h / 25 °C

3: 65.8 percent / NaI, K₂CO₃ / acetonitrile / 24 h / Heating

With thionyl chloride; potassium carbonate; sodium iodide; In acetonitrile;

DOI:10.1021/jm00385a021

Reference yield:

3-chloro-4-hydroxy-N-(2-hydroxyethyl)benzamide (98033-80-8) → 5-<5-<2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy>pentyl>-3-methylisoxazole (98033-68-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 97.7 percent / thionyl chloride / various solvent(s) / 1.5 h / 25 °C

2: 65.8 percent / NaI, K₂CO₃ / acetonitrile / 24 h / Heating

With thionyl chloride; potassium carbonate; sodium iodide; In acetonitrile;

DOI:10.1021/jm00385a021

upstream raw materials:

5-(5-bromopentyl)-3-methylisoxazole

3-chloro-4-(4,5-dihydro-2-oxazoyl)phenol hydrochloride

ethyl 3-chloro-4-hydroxybenzoate

3-chloro-4-hydroxy-N-(2-hydroxyethyl)benzamide

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