Structure of 3839-35-8
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 3839-35-8 |
Formula : | C13H20O3S |
M.W : | 256.36 |
SMILES Code : | CC1=CC=C(S(=O)(OCCCCCC)=O)C=C1 |
MDL No. : | MFCD00059439 |
InChI Key : | IVQOVYWBHRSGJI-UHFFFAOYSA-N |
Pubchem ID : | 220448 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95.0% | With pyridine; | Step v) Production of n-hexyl p-toluenesulfonate 20 ml of pyridine was added to 5.02 g (49.2 mM) of n-hexanol, followed by stirring below 0 C. To the mixture, 11.24 g (59.0 mM) of p-toluenesulfonyl chloride was added. The mixture was stirred for 6 hours below 0 C. After the reaction, the reaction mixture was poured into iced water and acidified with conc. HCl, followed by two times of extraction with dichloromethane, two times of washing with water, drying with sodium sulfate and distilling-off of the solvent to obtain 12.0 g (46.8 mM) of an objective product (yield: 95.0%). |
95% | With dmap; triethylamine; In dichloromethane; at 0 - 20℃; for 1h; | To a solution of Tscl (2.86 g, 15 mmol) and DMAP (166 mg,1 mmol) in DCM (30 mL), triethylamine (2.1 mL, 15 mmol) and hexyl alcohol (1.58 mL, 10 mmol) in DCM (20 mL) was addeddropwise at 0 C, and the mixture was allowed warm to rt andstirred for 1 h, the solvent was evaporated in vacuo, the residuewasdissolved by ethyl acetate (EA) and washed with satd aq NaHCO3,the organic layer was dried with Na2SO4, filtered, concentrated, andpurified by column chromatography to afford 11 as yellow solid(2.7 g, 95%). 1H NMR (400 MHz, CDCl3): d 7.78 (d, J8.4 Hz, 2H), 7.34(d, J8.0 Hz, 2H), 4.02 (t, J6.4 Hz, 2H), 2.44 (s, 3H), 1.66e1.59 (m,2H), 1.33e1.17 (m, 6H), 0.84 (t, J7.0 Hz, 3H) ppm. |
95% | With dmap; In dichloromethane; for 1h; | The toluene sulfonyl chloride (compound 29, 2.86g, 15mmol) and DMAP (166 mg, 1mmol) dissolved in anhydrous dichloromethane (30 ml), add triethylamine (2.1 ml, 15mmol), compound 29 (1.58 ml, 10mmol) dissolved in dichloromethane (20 ml) is dropped into the, mixing 1h, decompression turns on lathe methylene chloride, the residue is dissolved in ethyl acetate (150 ml) is dissolved, the organic phase with saturated sodium bicarbonate solution and saturated salt water washing, dry anhydrous sodium sulfate, concentrated, the residue is dissolved in silica gel column chromatography to obtain compound 30 (2.7g, 95 |
93.2% | With triethylamine; In dichloromethane; at 10℃; for 6h;Large scale; | 1-hexanol (1.2 kg, 11.70 mol), TsCl (2.7 kg, 14.0 mol), methylene chloride (12.0 L) are stirred,Triethylamine (2.4 kg, 23.40 mol) was added dropwise while maintaining an internal temperature of 10 C. or lower.After completion of dropwise addition, the internal temperature was maintained at 10 C. or lower and stirred for 6 hours.After 5 L of purified water was added, the separated organic layer was concentrated under reduced pressure to obtain the title compound (2.8 kg, 93.2%). |
With pyridine; at 10 - 20℃; for 3h; | General procedure: 4-Methylbenzenesulphonyl chloride (55 mmol) was added slowly to a mixture of a primary alcohol (50 mmol) and 20 ml of pyridine at 10 C. The reaction mixture was stirred for 3 h at 20 C. After that 120 ml of 25 % hydrochloric acid was slowly added. The reaction mixture was then extracted with chloroform, organic layer dried with Na2SO4 and evaporated to yield alkyl 4-methylbenzenesulphonate as colourless oily liquid or white solid, which was used without further purification. Ethyl 4-methylbenzenesulphonate was purchased from Fluka. | |
With pyridine; for 6h;Cooling with ice; | 100 Ml reaction flask by adding the magnetic coil, is provided with a thermometer, adding 9.5 g of toluene sulfonyl chloride (0.05 µM), dissolved in 20 ml of pyridine in, the reaction bottle is located in the ice water bath and stirring, by way instillment hexyl alcohol, is hexanol adding amount is 5.1 g (0.05 µM), reaction time is 6 h, inverted ice water in the reaction liquid, adding concentrated hydrochloric acid until its [...], extraction, water vapor direct distillation, is paratoluene sulfonic acid hexyl pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | In N-methyl-acetamide; | PREPARATION EXAMPLE 2 1.4 g (5 mmol) of the product (8-1) obtained in Preparation Example 1 was dissolved in 20 ml of dimethylformamide, and the solution was added with 0.24 g (6 mmol) of sodium hydride (content: 60%) and stirred at room temperature for one hour. This was followed by addition of 1.5 g (6 mmol) of n-hexyl p-toluenesulfonate and stirring at room temperature for 3 hours. The reaction mixture was poured into water and extracted with ethyl acetate, and the obtained organic layer was washed with water and brine dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was subjected to silica gel column chromatography (eluent: toluene/hexane (1/1)) to obtain 1.6 g of (+)-4-benzyloxy-1-(1-hexyloxy-2,2,2-trifluoroethyl)benzene (9-1). Yield: 88%; [α]D20 =+36.6 (c=1, CHCl3). |