1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone
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![1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/62ee95d8833c4050a73313a41e3fa1ea.png "1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone")
1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone
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CAS No:
221615-75-4
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Formula:
C15H15NO3S
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Chemical Name:
1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone
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Synonyms:
Ethanone,1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-;1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone;1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone;2-(4-Mesylphenyl)-1-(6-methylpyridin-3-yl)-ethan-1-one
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CAS No:
1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone Basic Attributes
289.349
289.35
606-942-4
RCYJMCPV68
DTXSID90432937
2933399090
Characteristics
72.5
1.8
1.242±0.06 g/cm3(Predicted)
509.7°C at 760 mmHg
262.054ºC
1.573
0mmHg at 25°C
Safety Information
P264, P280, P302+P352, P321, P332+P313, P362
H315
|Warning|H315 (97.3%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P321, P332+P313, and P362|Aggregated GHS information provided by 37 companies from 2 notifications to the ECHA C&L Inventory.
1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone Use and Manufacturing
100 g of gallic acid and 200 g of n-propanol were weighed into a reactor, 20 g of the brominated modified sulfonic acid resin obtained, Electric stirring, Heating to 100 DEG C to react for 5 h, filtering to obtain the filtrate, and recovering brominated modified sulfonic acid resin;the filtrate obtained in step (1) is distilled off excess alcohol to obtain the crude product, then recrystallization, dewatering and drying are carried out by deionized water to obtain n-propyl gallate, The yield was 98percent and the product purity was 99.9percent.General procedure: To the solution containing gallic acid (250 mg, 1.47 mmol) in THF solvent at 0° C is added alcohol (2.94 mmol) and the DIC (0.34 mL, 2.205 mmol) as an activator. The reaction mixture was stirred for 1 h at 0° C, then added DMAP catalyst(18 mg, 0.147 mmol), and stirred again for the next 6 h at 0° C, then allowed to reach room temperature.The reaction was terminated when the TLC analysis showed no spot of the remaining gallic acid. After the reaction is complete, the reaction mixture is diluted with ether, filtered, evaporated, and purified by column silica gel chromatography. Pure compounds were analyzed by Thin Layer Chromatography (TLC), Nuclear Magnetic Resonance Spectrometer (NMR), and High Resolution Mass Spectrometer (HRMS)Weighed gallic acid (2.0g) and n-propanol (40mL) were mixed, stirred, heated to 50 , Product A (100 mg) was added and heating was continued to 70 ° C for 5 hours. The product A was removed by filtration, The filtrate was concentrated under reduced pressure to give propyl gallate (2.40 g, 96.2percent conversion, HPLC purity of about 98.5percent) The propyl gallate obtained in Example 5 or 6 was dissolved in hot ethanol (60 ° C) to be recrystallized once to obtain whiteCrystals (HPLC purity 99.95percent).
This compound is an impurity in the synthesis of Etoricoxib (E934100), a specific inhibitor of COX-2 .
Computed Properties
Molecular Weight:289.4
XLogP3:1.8
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:289.07726451
Monoisotopic Mass:289.07726451
Topological Polar Surface Area:72.5
Heavy Atom Count:20
Complexity:433
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone
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