1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone

Base Information

• Chemical Name: 1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone
• CAS No.: 221615-75-4
• Molecular Formula: C15H15NO3S
• Molecular Weight: 289.355
• Hs Code.: 2933399090
• European Community (EC) Number: 606-942-4
• UNII: RCYJMCPV68
• DSSTox Substance ID: DTXSID90432937
• Nikkaji Number: J1.422.584F
• Wikidata: Q82247077
• Mol file: 221615-75-4.mol

Synonyms:221615-75-4;1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone;1-(6-methylpyridin-3-yl)-2-(4-methylsulfonylphenyl)ethanone;1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone;2-(4-Methanesulfonyl-phenyl)-1-(6-methyl-pyridin-3-yl)-ethanone;2-(4-MESYLPHENYL)-1-(6-METHYLPYRIDIN-3-YL)- ETHAN-1-ONE;RCYJMCPV68;Ketosulfone;3-(4-Mesylphenylacetyl)-6-methylpyridine;1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone;Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-;EC 606-942-4;1-(6-Methylpyridine-3-yl)-2-((4-methylsulfonyl)phenyl)ethanone;ETHANONE, 1-(6-METHYL-3-PYRIDINYL)-2-(4-(METHYLSULFONYL)PHENYL)-;1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-ethanone;UNII-RCYJMCPV68;(Ethanone,1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]- );SCHEMBL322719;AMY401;DTXSID90432937;YBFHILNBYXCJKD-UHFFFAOYSA-N;BCP10864;CS-B0765;WIA61575;1-(6-methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethan-1-one;MFCD11110696;AKOS016011204;DS-6392;AC-25856;FT-0698037;2-(4-mesylphenyl)-1-(6-methylpyridin-3-yl)ethan-1-one;1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-ethanone;2-(4-MESYLPHENYL)-1-(6-METHYLPYRIDIN-3-YL)-ETHAN-1-ONE;2-[4-(Methanesulfonyl)phenyl]-1-(6-methylpyridin-3-yl)ethan-1-one

Chemical Property of 1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.573
• Boiling Point: 509.695 °C at 760 mmHg
• PKA: 3.75±0.10(Predicted)
• Flash Point: 262.054 °C
• PSA: 72.48000
• Density: 1.242 g/cm³
• LogP: 3.29970
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly, Heated)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 289.07726451
• Heavy Atom Count: 20
• Complexity: 433

Purity/Quality:

NLT 99% ^*data from raw suppliers

2-(4-Methanesulfonyl-phenyl)-1-(6-methyl-pyridin-3-yl)-ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)S(=O)(=O)C
• Uses: 2-(4-MESYLPHENYL)-1-(6-METHYLPYRIDIN-3-YL)- ETHAN-1-ONE is an impurity in the synthesis of Etoricoxib (E934100), a specific inhibitor of COX-2 .

Technology Process of 1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone

There total 25 articles about 1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone 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: 91.0%

1-(6-methyl-pyridin-3-yl)-ethanone (36357-38-7) + 4-bromoohenyl methyl sulfone (3466-32-8) → 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone (221615-75-4)

Guidance literature:

With potassium phosphate; palladium(II) acetylacetonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1-methyl-pyrrolidin-2-one; at 100 ℃; for 18h; Product distribution / selectivity; Inert atmosphere;

Reference yield: 78.0%

Methyl 6-methylnicotinate (5470-70-2) + lithium (4-methylsulfonylphenyl)acetate (1421227-96-4) → 1-(6-methylpyridin-3-yl)-2-({4-[2-(6-methylpyridin-3-yl)-2-oxoethyl]phenyl}sulfonyl)ethanone (1421227-97-5) + 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone (221615-75-4)

Guidance literature:

With tert-butylmagnesium chloride; In tetrahydrofuran; at 65 - 70 ℃; for 1.5h;

Reference yield: 69.0%

1-(6-methyl-pyridin-3-yl)-ethanone (36357-38-7) + 4-chlorophenyl methyl sulfone (98-57-7) → 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone (221615-75-4)

Guidance literature:

With palladium(II) acetylacetonate; potassium phosphate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In dimethyl sulfoxide; at 150 ℃; for 16h; Inert atmosphere;

DOI:10.1039/c3ra42619j

upstream raw materials:

Methyl 6-methylnicotinate

4-(methylsulfonyl)phenylacetic acid

1-(6-methyl-3-pyridinyl)-2-[4-(methyl sulfide)phenyl]ethanone

2-methyl-5-formylpyridine

Downstream raw materials:

3,5-dichloropyridine

etoricoxib

1-(6-methyl-3-pyridinyl)-3-(4-methanesulfonylphenyl)furan

Refernces

Synthesis of arylethyl (E)-styrylsulfones and arylsulfones by one-pot DIBAL-H/NaH-mediated reaction of β-ketosulfones

10.1055/s-0033-1339117

The research focuses on the development of a one-pot synthetic route for the preparation of arylethyl (E)-styrylsulfones and arylsulfones using DIBAL-H/NaH-mediated reaction of β-ketosulfones. The study explores the reduction of α-benzyl-β-arylketosulfones and the subsequent retroaldol/aldol reaction of the resulting intermediates under mild conditions. The reaction mechanism involving the formation of intermediates through reduction, retroaldol bond rotation/proton exchange, and aldol condensation is discussed. The experiments utilized various reductants, bases, and starting materials, such as α-benzyl-α-benzoylsulfone, to optimize the reaction conditions for the highest yields of the desired products. The analyses used to characterize the products included TLC, 1H NMR, and single-crystal X-ray crystallography, with yields and purities of the products being determined accordingly.

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