1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
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![1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/6ed661111c79406c89fac6e2a3d253d4.png "1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate")
1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
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CAS No:
289042-12-2
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Formula:
C29H40FN3O6S
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Chemical Name:
1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
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Synonyms:
1,3-Dioxane-4-acetic acid,6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-,1,1-dimethylethyl ester,(4R,6S)-;1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate;1354641-87-4
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CAS No:
1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate Basic Attributes
577.71
577.71
1806241-263-5
2935909550
Characteristics
116
6.53790
White or off-white powder
1.3±0.1 g/cm3
153-155°C
673.348°C at 760 mmHg
379.7±35.7 °C
1.564
Refrigerator
0mmHg at 25°C
1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate Use and Manufacturing
Preparation of the crude product containing the intermediate of formula (III)Under nitrogen atmosphere, 8.76 g of the compound of formula (II) was placed in a four-neck reaction flask at room temperature, Add 70mL dimethyl sulfoxide, Stirring completely dissolved, followed by the addition of 20g compound of formula (I) and 12.2g of anhydrous potassium carbonate powder, The solution was heated to 70 reaction, TLC detection and tracking, the reaction was completed, the solution was cooled to room temperature, To the solution was added 200mL of ethyl acetate and stirred for a few minutes, filtered, The filtrate was washed with pure water (100mL wash 3 times), saturated brine (100mL wash 2 times), The organic phase was separated, dried over anhydrous magnesium sulphate, filtered, the filtrate was concentrated to dryness under reduced pressure, 17 g of crude product containing the intermediate of formula (III) was obtained.2) Purification of the crude product containing the intermediate of formula (III)Mass ratio of 1: 11 mass ratio of the solid obtained in step (1) was added 187mL of ethanol and n-hexane mixedSolution, absolute ethanol and n-hexane volume ratio of 1: 1, Heated to reflux, completely dissolved, stop heating, water bath down to room temperature, Then cooled in an ice bath to 0 ~ 10 ° C, filtered, the solid was dried to give a white solid 15.4g, Yield 89percent, HPLC purity of 99.41percentThe cis-isomer content is less than 0.1percent.
A Rosuvastatin (R700500)
Computed Properties
Molecular Weight:577.7
XLogP3:4.5
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:10
Exact Mass:577.26218534
Monoisotopic Mass:577.26218534
Topological Polar Surface Area:116
Heavy Atom Count:40
Complexity:985
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
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