3-Methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-Methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole
• CAS No.: 346629-84-3
• Molecular Formula: C11H12N2O3S
• Molecular Weight: 252.294
• DSSTox Substance ID: DTXSID90432851
• Nikkaji Number: J2.059.173K
• Mol file: 346629-84-3.mol

Synonyms:346629-84-3;3-methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole;SCHEMBL4033353;DTXSID90432851;RRNYZCQFPGPRQJ-UHFFFAOYSA-N;(3-Methyl-1,2,4-oxadiazol-5-yl) [4-(methylsulfonyl)phenyl]methane;5-{[4-(Methanesulfonyl)phenyl]methyl}-3-methyl-1,2,4-oxadiazole

Chemical Property of 3-Methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 252.05686342
• Heavy Atom Count: 17
• Complexity: 344

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=N1)CC2=CC=C(C=C2)S(=O)(=O)C

Technology Process of 3-Methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole

There total 2 articles about 3-Methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole 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: 90.0%

4-(methylsulfonyl)phenylacetic acid (90536-66-6) + N-hydroxyacetamidine (118493-85-9,117771-39-8,1141922-26-0,1429624-21-4) → 3-methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole (346629-84-3)

Guidance literature:

4-(methylsulfonyl)phenylacetic acid; With hydrogenchloride; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In acetonitrile; at 20 ℃;

N-hydroxyacetamidine; In acetonitrile; Heating;

DOI:10.1081/SCC-120034169

Reference yield: 88.0%

4-(methylsulfonyl)phenylacetic acid (90536-66-6) + acetamide oxime (118493-85-9,117771-39-8,1141922-26-0,1429624-21-4) → 3-methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole (346629-84-3)

Guidance literature:

4-(methylsulfonyl)phenylacetic acid; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In acetonitrile; at 20 - 30 ℃; for 0.5h; Large scale;

acetamide oxime; In acetonitrile; for 12h; Reflux; Large scale;

DOI:10.1021/op050116l

Reference yield: 89.0%

3-{6-[1-methyl-1-(methylsulfonyl)ethyl]quinolin-8-yl}benzaldehyde (346630-03-3) + 3-methyl-5-[4-(methylsulfonyl)benzyl]-1,2,4-oxadiazole (346629-84-3) → L-454,560 (346629-30-9)

Guidance literature:

With piperidine; In isopropyl alcohol; at 20 ℃; for 22h; Reflux; Molecular sieve; Large scale;

DOI:10.1021/op050116l

upstream raw materials:

4-(methylsulfonyl)phenylacetic acid

N-hydroxyacetamidine

acetamide oxime

Downstream raw materials:

5-[(E)-2-(3-Bromo-phenyl)-1-(4-methanesulfonyl-phenyl)-vinyl]-3-methyl-[1,2,4]oxadiazole

L-454,560

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