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CAS No. : | 197223-39-5 | MDL No. : | MFCD07780212 |
Formula : | C14H23BO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RPCBIEHUQSGPNA-UHFFFAOYSA-N |
M.W : | 234.14 | Pubchem ID : | 11470330 |
Synonyms : |
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Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
91% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -70℃; for 0.5 h; Stage #2: at -78 - 20℃; for 14 h; |
1-Bromo-3,5-di-t-butylbenzene and 40 mL of tetrahydrofuran were put in a 100-mL glass reactor, and cooled to −70° C. in a dry ice-heptane bath. 16.4 mL (40.9 mmol) of n-butyllithium-n-hexane solution (2.5 mol/L) was dropwise added thereto, and stirred for 30 minutes. Subsequently at −78° C., 4.25 g (40.9 mmol) of trimethyl borate was added and stirred for 2 hours, and further stirred at room temperature for 12 hours. An aqueous 1 M hydrogen chloride solution was added to the reaction liquid until the pH of the liquid could reach 3, then transferred into a separatory funnel, extracted three times with t-butyl methyl ether, and dried with sodium sulfate. Sodium sulfate was filtered away, the solvent was evaporated under reduced pressure, and the resultant crude product was purified through silica gel column chromatography (developing solvent, petroleum ether/ethyl acetate=20/1) to give 8.00 g (yield 91percent) of 3,5-di-t-butylphenylboronic acid as a pale yellow solid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Stage #1: With sulfuric acid In tetrahydrofuran at -78 - 20℃; for 4 h; Reflux Stage #2: With sulfuric acid In tetrahydrofuran at 20℃; for 1 h; |
61 g (587 mmol, 1.22 eq.) oftrimethylborate was added in one portion to a solutioncooled to -78°C of 3,5-di-tert-butylphenylmagnesium bromide obtained from asolution of 130.0 g (483 mmol) of 1-bromo-3,5-di-tert-butylbenzene in 900 ml ofTHF and 16.5 g (679 mmol, 1.41 eq.) of magnesium turnings. The resulting heterogeneous mixture was stirred for 2 h at room temperature and additionallyrefluxed for 2 h. The boronic ester was hydrolyzed by careful addition of a solutionof75 ml of cone. H2S04 in 600 ml of water followed by 1 h of stirring at roomtemperature. The organic layer was separated, the aqueous layer was additionally extracted with 2 x 300 ml of diethyl ether. The combined organic extract wasevaporated to dryness, and a solution of the residue in 1500 ml of diethyl ether waswashed with 500 ml of water. The organic layer was separated, the aqueous layerwas additionally extracted with 2 x 100 ml of diethyl ether. The combined organic extract was dried over MgS04 and then evaporated to dryness to give a white mass.The latter was triturated with 600 ml of n-hexane, the obtained suspension wasfiltered through a glass frit (G3), and the precipitate was dried in vacuo. Thisprocedure gave 92.8 g of (3,5-di-tert-butylphenyl)boronic acid. The mother liquorwas evaporated to dryness, and the residue was triturated with 100 ml of n-hexane. The following work-up procedure gave additional portion (6.8 g) of this boronicacid. Thus, the total yield of the title product was 99.5 g (88percent).151H NMR (CDCh): b 7.92 (very br.s, 2H), 7.65 (br.s, 2H), 7.40 (br.s, 1H), 1.28 (s,18H). 13CeH} NMR (CDCh): b 148.8, 133 (m), 128.1, 123.5, 34.4, 31.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With hydrogenchloride In tetrahydrofuran | (2) Synthesis of 3,5-di-t-butylphenylboronic acid 1-Bromo-3,5-di-t-butylbenzene and 40 mL of tetrahydrofuran were put in a 100-mL glass reactor, and cooled to -70° C. in a dry ice-heptane bath. 16.4 mL (40.9 mmol) of n-butyllithium-n-hexane solution (2.5 mol/L) was dropwise added thereto, and stirred for 30 minutes. Subsequently at -78° C., 4.25 g (40.9 mmol) of trimethyl borate was added and stirred for 2 hours, and further stirred at room temperature for 12 hours. An aqueous 1 M hydrogen chloride solution was added to the reaction liquid until the pH of the liquid could reach 3, then transferred into a separatory funnel, extracted three times with t-butyl methyl ether, and dried with sodium sulfate. Sodium sulfate was filtered away, the solvent was evaporated under reduced pressure, and the resultant crude product was purified through silica gel column chromatography (developing solvent, petroleum ether/ethyl acetate=20/1) to give 8.00 g (yield 91percent) of 3,5-di-t-butylphenylboronic acid as a pale yellow solid. 1H-NMR (400 MHz, CDCl3): δ7.72 (d, 1H), 7.57 (s, 2H), 4.61 (s, 2H), 1.32 (s, 18H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Bromo-3,5-di-tert-butylbenzene (1.3 g, 5 mmole) was dissolved in THF (20 mL), to this solution was slowly added n-BuLi (1.6 M, 3.3 mL) at -78° C., the reaction was stirred at this temperature for 30 min, trimethyl borate (0.75 g, 7.5 mmole) was added all at once, stir over night while the reaction was allowed to slowly warm up to room temperature. Hydrochloric acid (6N, 5 mL) was added and stirred for 3 hrs at room temperature. Water (200 mL) was added, and the precipitate was collected, washed with water (10 mL.x.3), dried under vacuum to give titled compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3,5-di-tert-butylphenylboronic acid (Compound 9) To a cold (-78° C.) solution of 3,5-tert-butyl bromobenzene (available from Lancaster Co., 2.1 g, 8.2 mmol) in tetrahydrofuran (THF) (20 mL) was added t-BuLi (1.7M solution in pentane, 9.7 mL, 16.4 mmol) dropwise. The mixture was stirred for 1 hour between -78° C. and -20° C. The reaction was cooled to -78° C. and trimethylborate (1.7 g, 16.4 mmol) was added via syringe dropwise. The mixture was stirred and gradually warmed to ambient temp. over 1 hour and quenched with aqueous ammonium chloride solution. The mixture was extracted with ethylacetate (3*30 mL), the combined organic layer was washed with brine, dried and the solvent was removed. The crude product was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With barium dihydroxide;palladium diacetate; triphenylphosphine; In Dimethyl ether; water; for 7h;Heating / reflux; | The compound 22 (S-form) and <strong>[197223-39-5]3,5-di-tert-butylphenyl boronic acid</strong> in 2 equivalents to the compound 22 were subjected to a Suzuki coupling reaction in barium hydroxide hexahydrate in 3 equivalents to the compound 22, 5 mol percent of palladium acetate and 1.2 mol percent of triphenylphosphine in water and dimethyl ether for 7 hours under reflux. The resulting mixture was cooled to room temperature, and a saturated ammonium chloride solution was added thereto, and the mixture was extracted with ethyl ether to give a compound 28 in a 88percent yield. Then, the compound 28 was refluxed together with 2 equivalents of NBS and 0.1 equivalents of AIBN in benzene for one hour and concentrated, and then subjected to silica gel column chromatography to give a compound 29 in a 77percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | 1-Bromo-3,5-di-t-butylbenzene and 40 mL of tetrahydrofuran were put in a 100-mL glass reactor, and cooled to ?70° C. in a dry ice-heptane bath. 16.4 mL (40.9 mmol) of n-butyllithium-n-hexane solution (2.5 mol/L) was dropwise added thereto, and stirred for 30 minutes. Subsequently at ?78° C., 4.25 g (40.9 mmol) of trimethyl borate was added and stirred for 2 hours, and further stirred at room temperature for 12 hours. An aqueous 1 M hydrogen chloride solution was added to the reaction liquid until the pH of the liquid could reach 3, then transferred into a separatory funnel, extracted three times with t-butyl methyl ether, and dried with sodium sulfate. Sodium sulfate was filtered away, the solvent was evaporated under reduced pressure, and the resultant crude product was purified through silica gel column chromatography (developing solvent, petroleum ether/ethyl acetate=20/1) to give 8.00 g (yield 91percent) of 3,5-di-t-butylphenylboronic acid as a pale yellow solid | |
With hydrogenchloride; In tetrahydrofuran; diethyl ether; water; | Synthesis of (3,5-di-tert-butylphenyl)boronic acid.10.0 g of 1-Bromo-3,5-di-tert-butylbenzene (37.1 mmol) in 20 ml THF was added dropwise to a suspension of 1.26 g Mg turnings (51.9 mmol) in 30 ml THF.After complete addition the mixture was stirred at reflux for 2.5 h.Subsequently the warm Grignard solution was transferred via canula into a dropping funnel and added dropwise to a solution of 5.77 g trimethyl borate (55.6 mmol) in 100 mL Et2O.During the addition the temperature was kept below - 60 °C.After complete addition the mixture was warmed to room temperature and stirred over night.The reaction was quenched by adding 55.8 ml H2O and 5.6 mL conc. HCl.The organic phase was separated and the aqueous phase was extracted several times with Et2O.The combined organic phases were washed with saturated sodium chloride solution and dried over sodium sulfate.Evaporation of the solvent gave a white solid.Yield 7.59 g (88 percent).The boronic acid was obtained as a mixture of monomers and oligomers and used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; water; at 100℃; for 5h; | A mixture of 3,5-di-tert-butylbenzeneboronic acid (175 mg, 0.75 mmole), Bromo-3-chlorobenzene (94 mg, 0.5 mmole), PdCl2(PPh3)2 (10 mg), DME (1.5 mL) and Na2CO3 solution (2N, 0.5 mL) was degassed and stirred at 100° C. for 5 hrs, and allowed to cool down to room temperature, diluted with 5 mL ethyl acetate, dried over sodium sulfate, filtered and concentrated. Column chromatography yield pale yellowish oil as product |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; water; at 100℃; for 5h; | A mixture of 3,5-di-tert-butylbenzeneboronic acid (175 mg, 0.75 mmole), the chloro-pyrazine prepared in Example 12 Step 1 (142 mg, 0.5 mmole), PdCl2(PPh3)2(10 mg), DME (1.5 mL) and Na2CO3 solution (2N, 0.5 mL) was degassed and stirred at 100° C. for 5 hrs, and allowed to cool down to room temperature, diluted with 5 mL ethyl acetate, dried over sodium sulfate, filtered and concentrated. Column chromatography yield pale yellowish oil as product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 16h;Inert atmosphere; | Step 5:1-(Cyclohexylmethyl)-N-cyclopropyl-5-(3,5-di-tert-butylphenyl)-2-methyl-1H-pyrrole-3-sulfonamide (3)The solution of compound 3d (600 mg, 1.60 mmol), <strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong> (700 mg, 3.00 mmol), Pd(dppf)Cl2 (80 mg) and K2CO3 (483 mg, 3.50 mmol) in 30 mL of DMF was heated at 120°C under N2 for 16 h.The resulting solution was concentrated under reduced pressure, diluted with water and extracted with EA twice.The combined organic layers were washed with water three times and brine three times consecutively, dried over Na2SO4, filtered, concentrated under reduced pressure and purified by CC (PE:EA = 10:1) to give compound 3 (70 mg, 10percent) as a white solid.1H NMR (300 MHz, CDCl3): delta 0.58-0.66 (m, 6H), 0.95-1.00 (m, 3H), 1.34 (s, 18H), 1.30-1.35 (m, 3H), 1.40-1.55 (m, 3H), 2.32-2.35 (m, 1H), 2.54 (s, 3H), 3.73 (d, J = 7.2 Hz, 2H), 4.69 (s, 1H), 6.44 (s, 1H), 7.15 (s, 2H), 7.40 (s, 1H); LCMS (mobile phase: 80-95percent Acetonitrile +2.5 mmol NH4Ac) purity is >95percent, Rt = 3.3 min; MS Calcd.: 484; MS Found: 485 (M+1). |
10% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 16h;Inert atmosphere; | Step 5: 1 -(Cvclohexylmethyl)-/V-cvclopropyl-5-(3,5-di-tert-butylphenyl)-2-methyl-1 H-pyrrole-3- sulfonamide (3)The solution of compound 3d (600 mg, 1.60 mmol), (3,5-di-te/t-butylphenyl)boronic acid (700 mg, 3.00 mmol), Pd(dppf)CI2 (80 mg) and K2C03 (483 mg, 3.50 mmol) in DMF (30 mL) was heated at 120°C under N2 for 16 h. The resulting solution was concentrated, diluted with water and extracted with EA twice. The combined organic layers were washed with water (3 x) and brine (3 x) consecutively, dried over Na2S04l filtered, concentrated and purified by CC (PE/EA = 10/1) to give compound 3 (70 mg, 10percent) as a white solid. 1H-NMR (300 MHz, CDCI3) delta: 0.58- 0.66 (m, 6H), 0.95-1.00 (m, 3H), 1.34 (s, 18H), 1.30-1.35 (m, 3H), 1.40-1.55 (m, 3H), 2.32-2.35 (m, 1H), 2.54 (s, 3H), 3.73 (d, J = 7.2 Hz, 2H), 4.69 (s, 1 H), 6.44 (s, 1 H), 7.15 (s, 2H), 7.40 (s, 1 H). MS Calcd.: 484; MS Found: 485 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 16h;Inert atmosphere; | Step 5:1-(Cyclohexylmethyl)-5-(3,5-di-tert-butylphenyl)-2-methyl-1H-pyrrole-3-sulfonamide (1)The solution of compound 1d (3.0 g, 9.0 mmol), <strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong> (4.2 g, 18 mmol), PdCl2(dppf)2 (300 mg) and K2CO3 (2.8 g, 27 mmol) in 80 mL of DMF was heated at 120°C under N2 atmosphere for 16 h.The resulting solution was concentrated under reduced pressure, diluted with water and extracted with EA twice.The combined organic layers were washed with brine, dried over Na2SO4, filtered, concentrated under reduced pressure and purified by CC (PE:EA = 4:1) to give compound 1 (1.13 g, 28percent) as a white solid.1H NMR (300 MHz, DMSOd6): delta 0.63-0.67 (m, 2H), 0.90-0.98 (m, 3H), 1.22-1.26 (m, 3H), 1.31 (s, 18H), 1.44-1.51 (m, 3H), 2.43 (s, 3H), 3.76 (d, J = 6.9 Hz, 2H), 6.28 (s, 1H), 6.90 (s, 2H), 7.14 (d, J = 1.5 Hz, 2H), 7.38-7.39 (m, 1H); LCMS (mobile phase: 80percent-95percent Acetonitrile-2.5 mmol NH4Ac) purity is 97.2percent, Rt = 2.4 min; MS Calcd.: 444; MS Found: 445 (M+1). |
28% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 16h;Inert atmosphere; | Step 5: 1-(Cvclohexylmethyl)-5-(3.5-di-tert-butylphenyl)-2-methyl-1 H-pyrrole-3-sulfonamide (1)The solution of compound 1d (3.0 g, 9.0 mmol), (3,5-di-ferf-butylphenyl)boronic acid (4.2 g, 18 mmol), Pd(dppf)CI2 (300 mg) and K2C03 (2.8 g, 27 mmol) in DMF (80 mL) was heated at 120°C under N2 for 16 h. The resulting solution was concentrated, diluted with water and extracted with EA twice. The combined organic layers were washed with brine, dried over Na2S0 , filtered, concentrated and purified by CC (PE EA = 4/1) to give compound 1 (1.13 g, 28percent) as a white solid. 1H-NMR (300 MHz, DMSO-d6) delta: 0.63-0.67 (m, 2H), 0.90-0.98 (m, 3H), 1.22-1.26 (m, 3H), 1.31 (s, 18H), 1.44-1.51 (m, 3H), 2.43 (s, 3H), 3.76 (d, J = 6.9 Hz, 2H), 6.28 (s, 1 H), 6.90 (s, 2H), 7.14 (d, J = 1.5 Hz, 2H), 7.38-7.39 (m, 1 H). MS Calcd.: 444; MS Found: 445 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 100℃; for 1h; | Step 3: Ethyl 5-(3.5-di-fe/ -butylphenyl)-2-methyl-1-(piperidin-1-ylsulfonvn-1 H-pyrrole-3- carboxylate (4c)A mixture of compound 4b (2.1 g, 5.0 mmol), <strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong> (1.9 g, 8.1 mmol), Na2C03 (1.9 g, 17.9 mmol) and Pd(PPh3)4 (100 mg) in dioxane (50 mL) and H20 (15 mL) was heated to 100°C for 1 h, evaporated and dissolved in EA. The mixture was washed with water (4 x 80 mL) and brine, dried with Na2S04, concentrated and purified by CC to afford compound 4c (1.5 g, 61percent) as a right red oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; water; for 6h;Reflux; | A mixture of71.8 g (231 mmol) of 4-bromo-6-tert-butyl-5-methoxy-2-methylindan-1-one, 67.3 g (287 mmol, 1.25 eq.) of<strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong>, 65.3 g(616 mmol) ofNa2C03, 2.70 g (12 mmol, 5 mol.percent) ofPd(OAc)2, 6.30 g (24 mmol,10 mol.percent) ofPPh3, 290 ml of water and 700 ml of 1,2-dimethoxyethane was refluxed for 6 h. The formed mixture was kept overnight at 0°C. The formed darkprecipitate was filtered off, then 1 liter of dichloromethane and 1 liter of water wereadded to the precipitate. The organic layer was separated, the aqueous layer wasadditionally extracted with 2 x 200 ml of dichloromethane. The combined organicextract was dried over K2C03 and then evaporated to dryness to give 108 g of black solid mass. This crude product was purified by flash chromatography on silica gel 60 ( 40-63 )liD, hexanes-dichloromethane = 1:1, vol., then, 1 :2) to give 80.8 g (83percent)of a slightly yellowish solid.Anal. calc. for C29H4o02: C, 82.81; H, 9.59. Found: C, 83.04; H, 9.75.1H NMR (CDCh): b 7.74 (s, 1H), 7.41 (t, J = 1.6 Hz, 1H), 7.24 (d, J = 1.6 Hz 2H), 3.24 (s, 3H), 3.17 (dd,J= 17.3 Hz,J= 8.0 Hz, 1H), 2.64 (m, 1H), 2.47 (dd,J= 17.3Hz, J= 3.7 Hz, 1H), 1.43 (s, 9H), 1.36 (s, 18H), 1.25 (d, J= 7.3 Hz 3H). |
43% | With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; water; for 12h;Reflux; | tei"i-Butyl-4-(3,5-di-tei"i-butylphenyl)-5-methoxy-2-methylindan-l-oneA mixture of 30.7g (98.6 mmol) of 4-bromo-6-tertbutyl-5-methoxy-2- methylindanone, 30.6 g (128 mmol) 3,5-di-tert-butylphenylboronic acid, 29.7 g (280 mmol) of Na2C03, 1.35 g (5.92 mmol; 6 mol.percent) of Pd(OAc)2, 3.15 g (1 1.8 mmol; 12 mol.percent) of PPh3, 130 ml of water, and 380 ml of 1 ,2-dimethoxyethane was re fluxed for 12 h. Further on, the reaction mixture was quenched with water, solvents were evaporated. The residue was dissolved in 500 ml of dichloromethane, and this solution was washed by 500 ml of water. The organic layer was separated, the aqueous layer was additionally extracted with 100 ml of dichloromethane. The combined organic extract was dried over Na2S04, then evaporated to dryness. The crude product isolated from the residue using flash chromatography on silica gel 60 (40-63 um, hexanes-dichloromethane = 2: 1, vol.) was then re-crystallized from n- hexane to give 18.5 g (43percent) of a white solid.Anal. calc. for C29H40O2: C, 82.81; H, 9.59. Found: C, 83.04; H, 9.75. 1H NMR (CDCI3): delta 7.74 (s, 1H, 7-H in indan-l-one), 7.41 (t, J = 1.6 Hz, 1H, 4-H in 3.24 (s, 3H, OMe), 3.17 (dd, J = 17.3 Hz, J = 8.0 Hz, 1H, 3-H in indan-l-one), 2.64 (m, 1H, 2-H in indan-l-one), 2.47 (dd, J = 17.3 Hz, J = 3.7 Hz, 1H, 3-H' in indan-l-one), 1.43 (s, 9H, 6-lBu in indan-l-one), 1.36 (s, 18H, ¾u in CgH^Bu^, 1.25 (d, J = 7.3 Hz, 3H, 2-Me in indan- l-one). |
43% | With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; water; for 12h;Reflux; Inert atmosphere; Schlenk technique; Glovebox; | A mixture of 30.7g (98.6 mmol) of 4-bromo-6-tertbutyl-5-methoxy-2- methylindanone, 30.6 g (128 mmol) 3,5-di-tert-butylphenylboronic acid, 29.7 g (280 mmol) ofNa2CO3, 1.35 g (5.92 mmol; 6 mol.percent) ofPd(OAc)2, 3.15 g (11.8 mmol; 12 mol.percent) of PPh3, 130 ml of water, and 380 ml of 1,2-dimethoxy ethane was refluxed for 12 h. Further on, the reaction mixture was quenched with water, solvents were evaporated. The residue was dissolved in 500 ml of dichloromethane, and this solution was washed by 500 ml of water. The organic layer was separated, the aqueous layer was additionally extracted with 100 ml of dichloromethane. Thecombined organic extract was dried over Na2S04, then evaporated to dryness. The crude product isolated from the residue using flash chromatography on silica gel 60 (40-63 um, hexanes-dichloromethane = 2: 1 , vol.) was then re-crystallized from n- hexane to give 18.5 g (43percent) of a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 60℃; for 8h;Inert atmosphere; | funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained residue was refined by a silica gel short column (adsorption in 60 g of silica gel and thereafter, elution with 300 mL of chloroform) and the solvent was removed by distillation to obtain 460 mg of a light yellow oil. This crystal was confirmed to be 5-tert- butyl-3- [2 , 6-bis [ 3 , 5-di-tert-butylphenyl ) phenyl ] -2 (3H) - thiazole-thione by GC-MS . Yield 50percent, M+ = 625. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 60℃; for 8h;Inert atmosphere; | A 100 mL flask purged with nitrogen was loaded with 400 mg of 4 , 5 , 6 , 7-tetrahydro-7-ethyl-3- ( 2 , 6-dibromophenyl ) - 2 ( 3H) -benzothiazole-thione synthesized in Example 64, 650 mg of 3, 5-di-tert-butylphenylboronic acid, 10 g of tetrahydrofuran, 84 mg of (2-di-tert- butylphosphino) biphenyl, 850 mg of cesium fluoride, and 21 mg of palladium acetate and the mixture was heated to 60°C and stirred for 8 hours. After the reaction, the reaction solution was mixed with 10- g of ethy^ water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained residue was refined by a silica gel short column (adsorption in 50 g of silica gel and thereafter, elution with 300 mL of chloroform)' and the solvent was removed by distillation to obtain 500 mg of a light yellow crystal. This crystal was confirmed to be 4 , 5 , 6 , 7 -tetrahydro-7 - ethyl-3- [2, 6-bis [ 3 , 5-di-tert-butylphenyl ) phenyl ] -2 (3H) - benzothiazole-thione by GC-MS . Yield 83percent, M+ = 652. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; for 18h;Inert atmosphere; | A 100 mL flask purged with nitrogen was loaded with . 300 mg of 4 , 5, 6, 7-tetrahydro-3- (2, 6-dibromophenyl) -2 (3H) - benzothiazole-thione synthesized in Example 6, 525 mg of 3 , 5-di-tert-butylphenylboronic acid, 10 g of tetrahydrofuran, 66 mg of (2-di-tert- butylphosphino) biphenyl , 680 mg of cesium fluoride, and 17 mg of palladium acetate and the mixture and stirred for 18 hours. After the reaction, the reaction solution was mixed with 10 g of ethyl acetate and 20 g of water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained residue was refined by a silica gel short column (after adsorption in 50 g of silica gel and elution with 300 mL of chloroform) and the solvent was removed by distillation to obtain 350 mg of a light yellow crystal. This crystal was confirmed to- be 4 , 5 , 6 , 7-tetrahydro-3- [ 2 , 6-bis [ 3 , 5-di-tert- butylphenyl) phenyl] -2 ( 3H) -benzothiazole-thione by 1H-NMR and GC-MS. Yield 75percent, M+ = 624. 1H-NMR (delta/ppm, CDCL3, on the basis of tetramethylsilane) : 1.3-1.7 (m, 44H) , 7.2-7.6 (m, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 50℃; for 18h;Inert atmosphere; | A 100 mL flask purged with nitrogen was- loaded with 300 mg of 4 , 5, 6, 7-tetrahydro-3- (2-bromo-6-methylphenyl) - 2 ( 3H) -benzothiazole-thione synthesized in Example 36, 413 mg of 3, 5-di-tert-butylphenylboronic acid, 10 g of tetrahydrofuran, 70 mg of (2-di-tert- butylphosphino) biphenyl, 700 mg of cesium fluoride, and 17 mg of palladium acetate and the mixture was heated to 50 °C and stirred for 18 hours. After the reaction, the reaction solution was mixed with 10 g of ethyl acetate and 20 g of water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by' distillation.- The obtained residue was refined by a silica gel short column (adsorption in 50 g of silica gel and thereafter, elution with 300 mL of chloroform) and the- solvent was removed by distillation to. obtain 380 mg of a light yellow crystal. This crystal was confirmed to be 4,5 (3, 5-di-tert-butylphenyl) -6-methylphenyl ) -2 (3H) - benzothiazole-thione by GC-MS. Yield 95percent, + = 449 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 50 - 80℃; for 16h;Inert atmosphere; | A 100 mL- flask purged with nitrogen was loaded with 300 mg of 4 , 5 , 6 , 7-tetrahydro-3- ( 2 , 6-dibromo-4 - methylphenyl ) -2 ( 3H) -benzothiazole-thione synthesized in Example 47, 502 mg of 3 , 5-di-tert-butylphenylboronic acid, 10 g of tetrahydrofuran, 70 mg of (2-di-tert- butylphosphino) biphenyl , 700 mg of cesium fluoride, and 17 mg of palladium acetate and the mixture was heated to 50 °C and stirred for 8 hours. At that time, 400 mg of 3, 5-di- tert-butylphenylboronic acid was additionally added and the mixture was stirred at 80 °C further for 8 hours. After the reaction, the reaction solution was mixed with 10 g of ethyl acetate and 20 g of water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained residue was refined by a silica gel short column (adsorption in 50 g of silica gel and thereafter, elution with 300 mL of chloroform) and the solvent was removed by distillation to obtain 350 mg of a light- yellow crystal. This crystal was confirmed to be 4,5, 6, 7-tetrahydro-3- [2, 6-bis (3, 5-di-tert-butylphenyl) -4- methylphenyl) -2 (3H) -benzothiazole-thione by GC-MS . Yield 77percent, M+ = 637. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 50℃; for 8h;Inert atmosphere; | A 100 mL flask purged with nitrogen was loaded with 300 mg of 4 , 5 , 6, 7-tetrahydro-3- ( 2 , 6-dibromo-4 - chlorophenyl ) -2 ( 3H) -benzothiazole-thione synthesized in Example 50, 480 mg of 3 , 5-di-tert-butylphenylboronic acid, 10 g of tetrahydrofuran, 70 mg of (2-di-tert- butylphosphino) biphenyl, 700 mg of cesium fluoride, and 17 mg of palladium acetate and the mixture was heated to 50 °C and stirred for 8 hours. After the reaction, the reaction solution was mixed with 10 g of ethyl acetate and 20 g of water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10- g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained residue was refined by a silica gel short column (adsorption in 50 g of silica gel and thereafter, elution with 300 mL of chloroform) and the solvent was removed by distillation to obtain 420 mg of a light yellow crystal. This crystal was confirmed to be 4 , 5 , 6, 7-tetrahydro-3- [2 , 6- bis (3, 5-di-tert-butylphenyl) -4-chlorophenyl) -2 (3H) - benzothiazole-thione by GC-MS . Yield 94percent M+ = 658. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 50℃; for 8h;Inert atmosphere; | A 100 mL flask purged with nitrogen was loaded with 300 mg of 3 , 4 , 5 , 6 , 7-hexahydro-3- ( 2 , 6-dibromophenyl ) -2H- cycloheptathiazole-2-thione synthesized in Example 55, 510 mg of 3 , 5-di-tert-butylphenyiboronic acid, 10 g of tetrahydrofuran, 70 mg of (2-di-tert- butylphosphino) biphenyl, 700 mg of cesium fluoride, and 17 mg of palladium acetate and the mixture was -heated to 50°C and stirred for 8 hours. After the isolation was mixed with 10 g of ethyl acetate and 20 g of water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained, residue was refined by a silica gel short column (adsorption in 50 g of silica gel and thereafter, elution with 300 mL of chloroform) and the solvent was removed by distillation to obtain 440 mg of a light yellow crystal. This crystal was confirmed to be 3 , 4 , 5 , 6, 7-hexahydro-3- [2 , 6-bis ( 3 , 5-di-tert-butylphenyl ) phenyl ] -2H- cycloheptathiazole-2-thione by GC-MS. Yield 96percent, M+ = 638. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With palladium diacetate; cesium fluoride; johnphos; In tetrahydrofuran; at 60℃; for 16h;Inert atmosphere; | A 100 mL flask purged with nitrogen was loaded with 250 mg of 3 , 4 , 5 , 6-tetrahydro-3- ( 2 , 6-dibromophenyl ) -2H- cyclopentathiazole-2-thione synthesized in Example 58, 432 mg of 3 , 5-di-tert-butylphehylboronic acid, 10 g of tetrahydrofuran,. 60 mg of (2-di-tert- butylphosphino) biphenyl, 600 mg- of cesium fluoride, and 14 mg of palladium acetate and the mixture was heated to 60 °C and stirred for 8 hours. At that time, 300 mg of 3,5-di- tert-butylphenylboronic acid was add: mixture was stirred at 60 °C further for 8 hours. After the reaction, the reaction solution was mixed with 10 g of ethyl acetate and 20 g of water and washed and separated by a separatory funnel. The formed organic layer was again washed and separated with 10 g of water and thereafter dried with magnesium sulfate and the solvent was removed by distillation. The obtained residue was refined by a silica gel short column (adsorption in 50 g of silica gel and thereafter, elution with 300 mL of chloroform) and the solvent was removed by distillation to obtain 350 mg of a light yellow crystal. This crystal was confirmed to be 3,4,5, 6-tetrahydro-3- [2, 6-bis (3, 5-di-tert- butylphenyl) phenyl] -2H-cyclopentathiazole-2-thione by GC- MS. Yield 90percent, M+ = 610. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; In toluene;Inert atmosphere; Reflux; | Step 1: 1 -Allvl-3,5-di-tert-butylbenzene (4a) To a solution of <strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong> (12.0 g, 52.0 mmol) in dry toluene (300 mL) was added K2C03 (27.6 g, 200 mmol), Pd2(dba)3 (2.0 g) and 3-bromoprop-1-ene (6.2 g, 52 mmol) by injection under nitrogen atmosphere and the suspension was stirred at ref lux overnight, then cooled to rt and filtered. The filtrate was concentrated and purified by CC (PE)to give product 4a (7.3 g, 62percent) as a light yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In N,N-dimethyl-formamide; at 90℃;Inert atmosphere; | Step 1 : Methyl 1-(cvclohexylmethyl)-5-(3,5-di-terf-butylphenyl)-1 H-1.2.4-triazole-3- carboxylate (307a) A solution of compound 306a (2.0 g, 6.7 mmol), Pd(PPh3)4 (800 mg, 0.7 mmol), K2C03 (1.9 g, 13.4 mmol) and (3,5-di-terf-butylphenyl)boronic acid (3.7 g, 16.8 mmol) in DMF (50 mL) of was heated at 90°C overnight under N2. The mixture was cooled to rt, diluted with water and extracted with EA. The mixture was concentrated and purified by CC (PE/EA = 10/1) to give compound 307a (1.7 g, 62percent) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In N,N-dimethyl-formamide; at 120℃;Inert atmosphere; | Step 5: 1-(Cvclohexylmethyl)-3-((cvclopropylmethyl)sulfonyl)-5-(3,5-di-terf-butylphenyl)-2- methyl-1 H-pyrrole (325) A solution of compound 325d (700 mg, 1.9 mmol), Pd(dppf)CI2 (120 mg), K2C03 (580 mg, 4.2 mmol) and <strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong> (735.6 mg, 3.1 mmol) in DMF (30 mL) was heated at 120°C overnight under N2, cooled to rt, diluted with water and extracted with EA (3x). The combined organic layers were washed with water (3x) and brine twice, dried over Na2S04, filtered, concentrated and purified by CC (PE/EA = 10/1) to give compound 325 (85 mg, 10percent) as a colorless solid. H-NMR (CDCI3, 300 MHz) delta: 0.24 (2H, m), 0.58- 0.71 (4H, m), 0.97-1.15 (4H, m), 1.34 (21 H, s), 1.50-1.54 (3H, m), 2.55 (3H, s), 2.99 (2H, d, J = 7.2 Hz), 3.74 (2H, d, J = 7.2 Hz), 6.45 (1 H, s), 7.14 (2H, d, J = 1.8 Hz), 7.40 (1 H, t, J = 1.8 Hz). MS 484.9 (M+1)+. |
Tags: 197223-39-5 synthesis path| 197223-39-5 SDS| 197223-39-5 COA| 197223-39-5 purity| 197223-39-5 application| 197223-39-5 NMR| 197223-39-5 COA| 197223-39-5 structure
[ 560132-24-3 ]
3-tert-Butylphenylboronic acid
Similarity: 0.98
[ 123324-71-0 ]
(4-(tert-Butyl)phenyl)boronic acid
Similarity: 0.98
[ 169126-64-1 ]
(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
Similarity: 0.91
[ 560132-24-3 ]
3-tert-Butylphenylboronic acid
Similarity: 0.98
[ 123324-71-0 ]
(4-(tert-Butyl)phenyl)boronic acid
Similarity: 0.98
[ 169126-64-1 ]
(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
Similarity: 0.91
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