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CAS No. : | 39795-60-3 | MDL No. : | MFCD00956748 |
Formula : | C11H8BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GYJBDJGUNDKZKO-UHFFFAOYSA-N |
M.W : | 234.09 | Pubchem ID : | 616283 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.37 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.4 cm/s |
Log Po/w (iLOGP) : | 2.46 |
Log Po/w (XLOGP3) : | 3.28 |
Log Po/w (WLOGP) : | 3.51 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 3.7 |
Consensus Log Po/w : | 3.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.97 |
Solubility : | 0.0248 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.23 |
Solubility : | 0.139 mg/ml ; 0.000595 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.4 |
Solubility : | 0.00093 mg/ml ; 0.00000397 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 |
---|---|---|
100% | Stage #1: With potassium acetate In 1,4-dioxane for 0.5 h; Inert atmosphere; Sealed tube Stage #2: at 100℃; |
A 100 mL sealed tube was charged with 4-(4-bromophenyl)pyridine (0.9 g, 3.8mmol), bis(pinacolato)diboron (1.17 g, 4.61 mmol), potassium acetate (0.745 g, 7.6mmol) and 1-4 dioxane (10 mL). The reaction mixture was purged with argon for 30mm. Then, Pd(dppf)C12 (0.75 g, 0.05 eq) was added and heated at 100 00 over night.After cooing, the reaction mixture was extracted with ethyl acetate. The organic layer was washed with water and dried over anhydrous Na2SO4. The organic layer was concentrated under vacuo to yield crude product, which was purified by combif lash to yield title compound (1.0 g, 100.0percent). LCMS: (M+H) = 282.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19.7 g | With n-butyllithium In tetrahydrofuran at -78℃; for 1 h; | 23.4 g of 4-(4-bromophenyl)pyridine,22.6 g of isopropyl borate,350 ml of tetrahydrofuran was added to a 500 ml three-necked bottle.Liquid nitrogen cooling to -78 degrees,0.12 mol of butyl lithium was added dropwise.After dropping,Insulation for 1 hourQuench with saturated ammonium chloride solution,Adjust the pH to 6 with hydrochloric acid.Suction filtrationThe cake was washed with ethyl acetate,4-(4-phenylboronic acid)pyridine 19.7 g |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80℃; for 12h;Inert atmosphere; | The compound 1-bromo-4-iodobenzene (20 g, 104.5 mmol) was dissolved in 0.5 L of tetrahydrofuran (THF) in a nitrogen atmospherePyridin-4-yl-boronic acid (15.4 g, 125.4 mmol) and tetrakis (triphenylphosphine) palladium (1.2G, 1 mmol) were added and stirred. Saturated water-saturated potassuim carbonate (17.3 g, 125.4 mmol) was added and heated to 80 CThe mixture was heated to reflux for a period of time. After completion of the reaction, water was added to the reaction mixture, and the mixture was extracted with dichloromethane (DCM)The water was removed with MgSO4, filtered and concentrated under reduced pressure. The residue thus obtained was purified by flash column chromatographySeparation and purification were conducted to obtain the compound I-6 (15 g, 80%). |
58% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 20 - 110℃; for 24.166h;Inert atmosphere; | Specifically: under argon protection, p-bromoiodobenzene (3.4 g, 12 mmol), 4-pyridineboronic acid (1.3 g, 10 mmol), tetrakis(triphenylphosphine)palladium (0.58 g, 0.5 mol) and sodium carbonate (3.2 g, 30 mmol) was added to a 250 mL three-neck bottle. After adding toluene (100 mL), ethanol (30 mL) and water (10 mL), the mixture was evaporated, and then stirred at room temperature for 10 minutes, then heated to reflux to 110 C and stirred for 24 h. Then, it was filtered, concentrated, extracted with saturated brine, dried, and purified by column chromatography to give the product 4-pyridinebromobenzene (yield 58%). |
With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 80℃; | EXAMPLE 3; Synthesis of (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-phenyl(4'-pyridin-4-yl-1,1'-biphenyl-4-yl)methyl]oxy} pentanamide; Step 1 4-(4-bromophenyl)pyridine; Pyridin-4-ylboronic acid (500 mg, 4.07 mmol), 1-bromo-4-iodobenzene (1.27g, 4.47 mmol) and 2M Na2CO3 (6.1 ml, 12.2 mmol) were dissolved in 20 ml DMF and the solution was degassed 3 times. PdCl2(dppf) (149mg, 0.203 mmol) was added and the mixture was stirred overnight at 80C. The solution was cooled, poured into 100 ml NaHCO3 (sat.) and extracted 3 times with 20ml ethyl acetate. The combined organic layers were then washed with 4 x water, then dried with Na2SO4. 4-(4-bromophenyl)pyridine was obtained and used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.38 g (100%) | 4-(4-Bromo-phenyl)-pyridine STR132 According to the procedure described in Example 1(a) for the preparation of 3-biphenyl-4-yl-furan, 4-bromopyridine (700 mg, 3.00 mmol) underwent coupling to 4-bromophenylboronic acid to give 2.38 g (100percent) of 4-(4-bromo-phenyl)-pyridine as a yellow solid, which had an NMR that matched literature (Boy, P.; Combellas, C.; Thiebault, A.; Amatore, C.; Jutand, A. Tetrahedron Lett. 1992, 33, 491-494) and was used without further purification. IR (KBr): 1593, 1474, 1412, 1075, 1006, 807, 756, 693, 498 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; CaH2; ethyl acetate; pentane; | EXAMPLE 3 A solution of t-butyl lithium in pentane (2.5 ml, 1.75M) was added dropwise to a stirred solution of 4-(pyrid-4-yl)bromobenzene (0.5 g) in freshly distilled (from CaH2) tetrahydrofuran (15 ml) at -70° C. and under an atmosphere of argon. The reaction mixture was stirred at -70° C. for 5 minutes, and a solution of quinuclidin-3-one (0.25 g) in freshly distilled (from CaH2) tetrahydrofuran (3 ml) was then added. The reaction mixture was stirred at -70° C. for a further 3 hours and then at ambient temperature for 17 hours. Saturated aqueous ammonium chloride solution (50 ml) was added and the tetrahydrofuran was removed by evaporation. The residue was acidified with 2M aqueous hydrochloric acid and the mixture was washed with ethyl acetate (3*30 ml). The aqueous mixture was basified with aqueous sodium hydroxide solution (density, 1.35 g/cm3) and extracted with ethyl acetate (4*30 ml). The ethyl acetate extracts were combined, dried (MgSO4) and evaporated to give an oil which was purified by preparative thin layer chromatography on silica gel (Schleicher and Schull preparative silica gel plates, G1505/LB254, 40*20*0.5 mm) using a 50:50:1 (v/v/v) mixture of ethyl acetate, methanol and concentrated ammonium hydroxide as eluent to give 3-[4-(pyrid-4-yl)phenyl]quinuclidin-3-ol as a solid; microanalysis, found: C, 72.7; H, 7.2; N, 8.8percent; C18 H20 N2 O. H2 O, requires: C, 72.5; H, 7.4; N,9.3percent; NMR ([CD3)2 SO): 1.5(1H,m), 1.7(1H,m), 2.4(2H,s), 3.1-3.3(4H,m), 3.4(2H,d), 3.85(2H,d), 7.4-7.8(6H,m) and 8.6(2H,d of d); m/z 281(M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14% | With bromine;aluminium trichloride; In nitrobenzene; | EXAMPLE I A mixture of one molar proportion of 4-phenylpyridine and 1.2 molar proportions of anhydrous aluminum chloride in 4.9 molar proportions of nitrobenzene was stirred at 85°-95° C. in nitrogen atmosphere to form a gray solution to which 1.2 molar proportions of bromine were added over a period of 30 minutes. The resultant solution was stirred at 85°-95° C. overnight and then poured onto cracked ice. The reaction was worked-up using conventional acidbase partitioning to give the bromide as a semi-solid mass. Gas chromatographic analysis using biphenyl as an internal standard showed that 89percent of the 4-phenyl pyridine was reacted to give a 32percent yield of 4-(4-bromophenyl)pyridine, a 35percent of 4-(3-bromophenyl)pyridine, a 15percent yield of 4-(2-bromophenyl)pyridine, and a 14percent yield of dibromides. Recrystallization of the mass from n-hexane gave 4-(4-bromophenyl)pyridine as beautiful white needles, m.p. 127-9; pure by gc and nmr analyses. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1% | EXAMPLE II Example I was essentially repeated except that the bromination was conducted in the absence of a solvent. The process resulted in a 31percent yield of 4-(4-bromophenyl)pyridine, a 31percent yield of 4-(3-bromophenyl)pyridine, and a 1percent yield of 4-(2-bromophenyl)pyridine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The compound of formula 2, 4-(pyrimidin-5-yl)bromobenzene, used as starting material was prepared using the method described in Example 9 for the preparation of 4-(pyrid-4-yl)bromobenzene but using 5-bromopyrimidine as starting material in place of 4-bromopyridine. There was thus obtained 4-(pyrimidin-5-yl)bromobenzene as a solid, m.p. 138°-140° C.; NMR: 7.69-7.83(4H,m), 9.15(2H,s) and 9.21(1H,s); m/z 235(M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Using similar reaction conditions as described in step i of intermediate 9, 4-bromo pyridine (2g, 8.44 mmol) was coupled with ( 4-bromophenyl) boronic acid (1 g, 9.2 mmol) in sodiumcarbonate (3.57 g, 33.7 mmol), Pd(PPh3)4 (487 mg, 0.422 mmol) and toluene/ethanol/water(50/50/20 ml) to afford 2.2 g of the crude product which was taken as such for next reaction.LCMS: 235.9 rn/z = (M+2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100.0% | A 100 mL sealed tube was charged with <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> (0.9 g, 3.8mmol), bis(pinacolato)diboron (1.17 g, 4.61 mmol), potasium acetate (0.745 g, 7.6mmol) and 1-4 dioxane (10 mL). The reaction mixture was purged with argon for 30mm. Then, Pd(dppf)012 (0.75 g, 0.05 eq) was added to the reaction mixture and the mixture was heated at 100 00 over night. After cooling, the reaction mixture was extracted with ethyl acetate. The organic layer was washed with water and dried over anhydrous Na2SO4. The organic layer was concentrated under vacuo to yield crudeproduct, which was purified by combiflash to yield title compound (1.0 g, 100.0percent). LOMS: (M+H) = 282.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In toluene; at 110℃; for 48h;Inert atmosphere; | In the Ar gas protection,Using the intermediate H as a starting material (620 mg; 5 mmol)Were charged into a 50 ml two-necked flask,1,4-dibromobenzene(1.2 g; 5 mmol), 10 mg of Pd (pph3) 4, anhydrous potassium carbonate (1.38 g, 5 mmol)5ml distilled oxygen,40ml anhydrous oxygen-free toluene,110 ° C reflux reaction 48h.Saturated ammonium chloride solution was quenched and extracted with ethyl acetate.The solvent was removed by rotary evaporator,The crude product was then purified by column chromatography to give the substituent (11) as a white solid 700mg(61percent). |
26.26% | A 500 mL sealed tube was charged with pyridin-4-ylboronic acid (1.6 g, 13.0 mmol) 1,4-dibromobenzene (3.07 g, 13.0 mmol), sodium carbonate (5 mL, 2M solution) and mixture of toluene (10 mL) and water (10 mL). The reaction mixture was purged with argon for 30 mm. Then, Pd(PPh3)4 (0.75 g, 0.05 eq) was added to the reactionmixture and the said mixture was heated at 90 00 for about 12 h. After cooling, the reaction mixture was extracted with ethyl acetate. The organic layer was washed with water and dried over anhydrous Na2SO4. The organic layer was concentrated under vacuo to yield crude product, which was purified by column chromatography to yield title compound (0.8 g, 26.26percent) as a white solid. LCMS: (M+2) = 236.0; 1H NMR:(DMSO-d6, 300MHz) 68.64-8.66 (d, 2H), 7.71- 7.80 (m, 6H). | |
26.26% | A 500 mL sealed tube was charged with pyridin-4-ylboronic acid (1.6 g, 13.0 mmol)1 ,4-dibromobenzene (3.07 g, 13.0 mmol), sodium carbonate (5 mL, 2M solution) andmixture of toluene (10 mL) and water (10 mL). The reaction mixture was purged withargon for 30 mm. Then, Pd(PPh3)4 (0.75 g, 0.05 eq) was added to the reactionmixture and heated at 90 00 about 12 h. After cooling, the reaction mixture wasextracted with ethyl acetate. The organic layer was washed with water and dried over anhydrous Na2SO4. The organic layer was concentrated under vacuo to yield crude product, which was purified by column chromatography to yield title compound (0.8 g, 26.26percent) as a white solid. LCMS: (M+2) = 236.0; 1H NMR: (DMSO-d6, 300MHz ) 68.64-8.66 (d, 2H), 7.71- 7.80 (m, 6H). |
With potassium carbonate; palladium; In toluene; at 80℃; for 16h;Inert atmosphere; | Under N2 gas purification system, Compound A, 0.9 equivalents of compound B, 0.05 equivalents of Pd (0) and 4.0 equivalents of potassium carbonate into toluene, the mixture at a temperature of 80 deg. C oil bath with stirring. After 16 hours, water was added to the mixture, was extracted, the product was eluted with methylene chloride and hexane (2: 1) through the column to obtain a white solid compound C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; toluene;Inert atmosphere; Reflux; | Pitching 100 mL flask was charged with intermediate (3) 0.5 g (0.943 mmol), 4 - (4 - bromophenyl) pyridine (4 - (4-bromophenyl) pyridine) 0.2 g (0.857 mmol) and Pd (PPh3) 4 46 was introduced into the mg (0.037 mmol) was dissolved in Toluene 6 mL EtOH and 3 mL under a nitrogen atmosphere, was added a 2M K2CO3 solution 1 mL was stirred under reflux. After completion of the reaction, the reaction was cooled to room temperature and added to 5 mL H2O. Drying the mixture and then extracted twice with MC 10 mL extract with Na2SO4, filtered and concentrated under a reduced pressure. Purification of the resulting compound was purified by silica gel column chromatography to obtain the compound (5-25, HSB-06-020) 0.29 g (Yield: 55percent) of a yellow solid was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
102 g | 4-iodoyridine 149g and THF 689mL flown into a flask, the temperature of the contents kept 1 °C, 2.0M isopropylmagnesium chloride THF soln. 400 ml is dropwise added. after dropwise addition 15 minutes stirred, tetramethylethylenediaminezinc(II) chloride complex 202g is added, with stirring, 25 minutes at room temperature. Next, p-bromoiodobenzene 226g and tetrakis(triphenylphosphine)palladium(0) 0.34g was added and heated to reflux for 3 hours. The reaction liquid cooling to room temperature, sodium salt aqueous acetic acid ethylenediaminediacetic 4 · 4 (730g/1.7L) is added, the organic layer. After intercalating organic layer is dried by a drying agent, distilling the crude product is obtained and the solvent is reduced. This crude product is silica gel column chromatography (developing solvent: toluene-toluene/ethyl acetate = 9/1 (volume ratio)) is purified by, 4-(4-bromophenyl)pyridine 102g is obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.90 g | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; tert-butyl alcohol; for 16h;Inert atmosphere; Reflux; | commercially available (10-(naphthalen-1-yl)anthracen-9-yl)boronic acid 5.22g, <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> 4.12g, tetrakis(triphenylphosphine)palladium(0) 0.52g, potassium phosphate 6.38g, pseudocumene 25 ml, t-butyl alcohol 5 ml, 1 ml of water is placed in a flask, under a nitrogen atmosphere this mixture was heated to reflux temperature for 16 hours . After cooling the reaction liquid to room temperature, washed with pure water. The reduced pressure solvent, silica gel chromatography (developing solvent: toluene-toluene/ethyl acetate = 9/1 (volume ratio)) is purified by, 4-(4-(10-(naphthalen-1-yl)anthracen-9-yl)phenyl)pyridine 3.90g is obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7.16 g | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; toluene; tert-butyl alcohol; for 2h;Inert atmosphere; Reflux; | 2,2 '- (2-chloro anthracene -9,10-diyl) bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) (10.0 g ) synthesized by the methodof Synthesis Example 7, and 4- (4-bromophenyl) pyridine (11.1 g), tetrakis(triphenylphosphine) palladium (0) (394 mg), tripotassium phosphate (13.7 g),toluene (100 ml), t-butanol ( 10 ml), water (2 ml) were placed in a flask, andunder a nitrogen atmosphere, it was stirred for 2 hours at reflux temperature.The reaction solution was cooled, water was added, the precipitated solid wascollected by filtration, and washed successively with water, methanol, heptane,toluene and dried in vacuo to give 4,4 '- ((2-chloro-anthracene-9, 10- diyl)bis (4,1-phenylene)) dipyridine (7.16 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.08 g | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; tert-butyl alcohol; for 6h;Inert atmosphere; Reflux; | 2,2 '- (2- (4-dodecylphenyl) anthracene-9,10-diyl) bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane ) (2.0 g) synthesized by the method ofSynthetic Example 5, and 4- (4- bromophenyl) pyridine (1.53 g), tetrakis(triphenylphosphine) palladium (0) (54.3 mg), tripotassium phosphate (2.52 g),1, 2,4 trimethylbenzene (20 ml), t-butanol (2 ml) and water (0.4 ml) wereplaced in a flask, and under a nitrogen atmosphere, stirred for 6 hours atreflux temperature. After heating completed, the reaction mixture was cooled toroom temperature, and water was added. The precipitated solid was extractedwith hot toluene, and concentrated under reduced pressure, and then filtered byadding heptane. The resulting solid was recrystallized from toluene, then driedin vacuo, and purified by sublimation at 330 , 10-4 Pa base to give 4,4 '- ((2- (4-dodecylphenyl) anthracene-9, 10- diyl) bis (4,1-phenylene)) dipyridine(1.08 g). Tg of this compound was not detected. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
872 mg | With potassium acetate; In water; toluene; tert-butyl alcohol; for 9h;Inert atmosphere; Reflux; | 2- (10- (4-dodecylphenyl) anthracene-9-yl) -4,4,5,5-tetramethyl-1,3,2-dioxaborolane(2.0 g) synthesized by the method of Synthesis Example 13, and 4-(4-bromo-phenyl) pyridine (1.28g), Pd-132 (manufactured by John Massey, Inc.)(72mg), potassium acetate (0.71g), toluene (14ml), t- butanol (1.4ml) , water(0.14 ml) were put in a flask, and under a nitrogen atmosphere, it was stirredfor 9 hours at reflux temperature. Water was added, was extracted with hottoluene, and concentrated, and purified by silica gel column chromatography(toluene / ethyl acetate = 1/1 (volume ratio)). This was recrystallized threetimes from toluene, dried at 200 , purifiedby sublimation at 310 , 1 × 10 -4Pa base to give 4- (4- (10- (4- dodecylphenyl) anthracene - 9-yl)phenyl) pyridine (872mg). Tg of this compound was not detected. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
734 mg | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; toluene; tert-butyl alcohol; for 6h;Inert atmosphere; Reflux; | 2,2 '- (2- (4-butylphenyl) anthracene-9,10-diyl) bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) (3.5 g) synthesized by replacing eachdodecyl group of Synthesis Example 3~5 with butyl group, 4- (4- bromophenyl)pyridine (3.21 g), tetrakis (triphenylphosphine) palladium (0) (114 mg),tripotassium phosphate (3.96 g), 1, 2,4 -trimethylbenzene (35 ml), t-butanol (3.5ml) and water (0.7 ml) were placed in a flask, and under a nitrogen atmosphere,stirred for 6 hours at reflux temperature. After heating completed, thereaction mixture was cooled to room temperature, and water was added. Theprecipitated solid was extracted with hot toluene, and concentrated underreduced pressure, and then methanol was added and filtered. reprecipitation of theobtained solid from toluene was repeated, then dried in vacuo, and purified bysublimation at 350 , 10 -3 Pa base to give4,4 '- ((2- (4- butylphenyl) anthracene-9, 10-diyl) bis (4,1-phenylene)) dipyridine (734mg). Tg of this compound wasnot detected. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Under N2 gas purification system, the compound C, 1.5 equivalents of Bu-Li into diethyl ether, and the mixture was stirred at a temperature of -78 deg. C. After 2 hours the reaction was complete, added 1.2 equivalents of triethyl borate, and the mixture was stirred at a temperature of -78 deg. C for 30 minutes. The ice bath was removed and the reaction temperature was raised to room temperature. After 8 hours the reaction was complete, deionized water, dilute HCl (30ml) to remove the organic solvent. After complete removal of the organic solvent, the water and the precipitated white solid was filtered off to obtain a compound D. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49.6% | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl acetamide; at 120℃; for 6h;Inert atmosphere; | Under nitrogen atmosphere, compound (a-6a), 2.5 g, <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> 2.15 g, tetrakis (triphenylphosphine)palladium(0) (Pd (PPh3) 4), 0.26 g, stirring the tripotassium phosphate and 3.89 g N, N- dimethylacetamide 20 ml and put in a flask, and heated for 6 hours at 120 °C. After completion of the reaction, in addition to pure water to the reaction solution, the precipitated solid was filtered. The resulting solid which was also carried out reprecipitated with ethyl acetate. Finally, subjected to sublimation refining, the object compound (1-1-765) : 3,9-bis-(4-(pyridin-4-yl)phenyl) -11-phenyl benzo[a]carbazole 1.4 g (yield: 49.6percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With copper; potassium carbonate; sodium sulfate; In nitrobenzene;Inert atmosphere; Reflux; | Pitching 100 mL flask was charged with intermediate (7) 0.5 g (1.01mmol), <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> (<strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong>) 0.36 g (1.52mmol), Cu powder 6.4 mg (0.101 mmol), K2CO3 0.14 g (1.01mmol) and put 0.143 g Na2SO4 (1.01mmol) was stirred under reflux was added to nitrobenzene (nitrobenzene) 10 mL under a nitrogen atmosphere. After cooling to room temperature the reaction was terminated And each was concentrated under reduced pressure. Purification of the resulting compound by silica gel column chromatography to give a solid compound (2-21) 0.21g (yield: 32percent) was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.1 g | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl acetamide; at 120℃; for 5h;Inert atmosphere; | Under a nitrogen atmosphere, intermediate compound 9-phenyl-2-(10-phenylanthracen-9-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (1.5 g), <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> (0.68 g), tetrakis(triphenylphosphine)palladium(0) (Pd(PPh3)4) (0.06g), tripotassium phosphate (1.02 g) and N,N-dimethylacetamide (14 ml) are mixed in a flask, this mixture was stirred and heated for 5 hours at 120 °C., After heating, water was added to the reaction solution was cooled to room temperature, the precipitate (crude product) was filtered The resulting crude product was heated and dissolved in toluene, a silica gel short column purification (solvent: toluene) was carried out . The solvent was evaporated under reduced pressure, resulting concentrate was heated and dissolved again in toluene and the precipitate was collected by filtration caused by the addition of ethyl acetate in this toluene solution. After 5 times the process of re-precipitation with toluene and ethyl acetate, and further purified by sublimation, the desired compound (1-5-12): 9-phenyl-2-(10-phenylanthracen-9-yl)-7-(4-(pyridine-4-yl)phenyl)-9H-carbazole (1.1 g) was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.5 g | With potassium phosphate; bis(dibenzylideneacetone)-palladium(0); tricyclohexylphosphine; In ethanol; water; toluene; for 6h;Reflux; | Synthesized above 2-(naphthalen-2-yl)-9-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (2 .0g), <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> (0.9 g), tripotassium phosphate (1.7g), Pd(dba)2 (0.07g), tricyclohexylphosphine (0.05 g), toluene (15ml), ethanol (1.5 ml) and the flask containing water (1.5ml) this mixture was stirred for 6 h at reflux temperature . The reaction mixture was cooled to room temperature and collected the precipitated solid was added methanol by suction filtration. The obtained solid was washed with water and then with methanol, dissolved in toluene and suction filtered using a Kiriyama funnel lined with active alumina. After the solvent was evaporated under reduced pressure, and the amino group-modified silica gel (NHDM1020: was purified by Fuji Silysia Ltd.) column chromatography (toluene). The solvent was washed with further ethyl acetate The solid obtained was distilled off under reduced pressure, a compound represented by the formula (1-2-336) 2-(naphthalen-2-yl)-9-phenyl-7-(4-(pyridin-4-yl)phenyl)-9H-carbazole was obtained (1.5 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.5 g | With bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); potassium carbonate; In water; toluene; for 6h;Inert atmosphere; Reflux; | 9-(naphthalen-1-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (3.0 g), to a flask containing <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong> (3.2g), potassium carbonate (3.0g) and PdCl2{P(t-Bu)2-(p-NMe2-Ph)}2 (Johnson Matthey, Inc., Pd-132) (0.04 g), charged with toluene (25 ml) and water (2.5 ml), under argon, this mixture was stirred for 6 hours at reflux temperature. The reaction solution was cooled to room temperature, water at the adding suction filtered to obtain the solid.The resulting solid washed with water, then methanol, and further washed with ethyl acetate, further active alumina column chromatography (eluent: Black Robenzen / was purified with ethyl acetate mixed solvent). At this time, it was gradually increased the proportion of ethyl acetate in the developing liquid to elute the desired product. The solvent was distilled off under reduced pressure, chlorobenzene, then N, N-recrystallized from dimethylformamide, eventually, a compound represented by the formula (1-1-853), 9-(naphthalen-1-yl)-2,7-bis(4-(pyridin-4-yl)phenyl)-9H-carbazole (0.5 g). |
0.5 g | With bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); potassium carbonate; In water; toluene; for 6.5h;Inert atmosphere; Reflux; | 9-(naphthalen-1-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (3.0 g), 3-(4-bromo-phenyl)pyridine (3.2g), potassium carbonate (3.0g) and PdCl2{P(t-Bu)2-(p-NMe2-Ph)}2 (Johnson Matthey, Inc., Pd- 132) to a flask containing (0.04 g), Under an argon atmosphere, toluene (25ml) and water (2.5ml) it was placed, It was stirred for 6 & half hours at the reflux temperature. The reaction solution was cooled to room temperature, water at the adding suction filtered to obtain the solid. The resulting solid washed with water, then methanol, and further washed with ethyl acetate, more active alumina column chromatography was purified by (eluent chlorobenzene / ethyl acetate mixed solvent). At this time, it was gradually increased the proportion of ethyl acetate in the developing liquid to elute the desired product. After the solvent was evaporated under reduced pressure, chlorobenzene, Subsequently recrystallized from N,N-dimethylformamide, Finally, a compound represented by the formula (1-1-853), 9-(naphthalen-1-yl)-2,7-bis(4-(pyridin-4-yl)phenyl)-9H-carbazole (0.5 g) was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.5 g | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; tert-butyl alcohol; for 2h;Inert atmosphere; Reflux; | 7- (naphthalen-1-yl)-7H-benzo [c] carbazole-5,9-diboronic acid ester (4.8 g), 4- (4- bromophenyl) pyridine (4.5 g), tripotassium phosphate (8.5g), Pd (PPh3) 4 (0.46g), 1,2,4- trimethylbenzene (pseudo cumene) (30 ml), containing the t- butyl alcohol (6 ml) and water (1.2 ml) the flask under a nitrogen atmosphere and stirred for 2 hours at reflux temperature. The reaction mixture was cooled to room temperature, ethylenediaminetetraacetic acid (EDTA) solution was added, was obtained a solid by suction filtration. The filtrate was washed with methanol, chlorobenzene was added heated and filtered off unwanted matter by suction filtration. Thereafter, the solvent was distilled off under reduced pressure, and recrystallized from chlorobenzene, a compound represented by the formula (1-8712) 7 (naphthalen-1-yl) 5,9-bis (4- (pyridin -4 - yl) was obtained phenyl)-7H-benzo [c] carbazole (3.5 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.7 g | With potassium phosphate; bis(dibenzylideneacetone)-palladium(0); tricyclohexylphosphine; for 5h;Reflux; | Obtained as described above 9- (naphthalen-1-yl) -7-phenyl-5 (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H - benzo [c] carbazole (1.0g), 2- (4- bromophenyl) pyridine (0.5 g), bis (dibenzylideneacetone) palladium (0) (0.16 g), tricyclohexylphosphine (0.15 g ), the three-potassium phosphate (K3PO4) (2.9g) and 1,2,4-trimethyl benzene (pseudo cumene) (6ml)5 hours stirring of flask containing at reflux temperature. The reaction mixture was added was cooled to room temperature water was collected precipitated solid by suction filtration. The resulting solid washed with water and then with methanol, after further heating washing with heptane, active alumina column chromatography was purified (eluent toluene / ethyl acetate mixed solvent). At this time, gradually increasing the ratio of ethyl acetate in developing solution to elute the desired product. The solvent was evaporated under reduced pressure, the resulting solid was heated and dissolved in chlorobenzene, adding heptaneIn performs reprecipitation, a compound represented by the formula (1-384), 9- (naphthalen-1-yl) -7-phenyl-5- (4- (pyridin-4-yl) phenyl)-7H - was obtained benzo [c] carbazole (0.7g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.5 g | With potassium phosphate; bis(dibenzylideneacetone)-palladium(0); tricyclohexylphosphine; for 14h;Reflux; | Obtained as described above7,9-diphenyl-5- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-benzo [c] carbazole (1.0g), 2- (4 - bromophenyl) pyridine (0.6 g), bis (dibenzylideneacetone) palladium (0) (0.17 g), tricyclohexylphosphine (0.17 g), tripotassium phosphate (K3PO4)(2.9g) and 1,2,4-trimethyl benzene (pseudo cumene) was a flask containing (6ml) was stirred for 14 hours at reflux temperature. The reaction mixture was added was cooled to room temperature water was collected precipitated solid by suction filtration. The resulting solid washed with water and then with methanol, after further heating washing with heptane, active alumina column chromatography was purified (eluent toluene / ethyl acetate mixed solvent). At this time, gradually increasing the ratio of ethyl acetate in developing solution to elute the desired product. The solvent was evaporated under reduced pressure, the resulting solid dissolved by heating in chlorobenzene and subjected to re-precipitation by addition of heptane, a compound represented by the formula (1-376), 7,9-diphenyl-5- (4- (pyridine -4- Yl)phenyl)-7H-benzo [c] carbazole (0.5 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1 g | With potassium phosphate; bis(dibenzylideneacetone)-palladium(0); tricyclohexylphosphine; for 43h;Reflux; | 9- (naphthalen-2-yl) -7-phenyl-5 (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-benzo [c] carbazole (2 .0g), 4- (4- bromophenyl) pyridine (1.0 g), bis (dibenzylideneacetone) palladium (0) (0.32 g), tricyclohexylphosphine (0.31 g), tripotassium phosphate (K3PO4 ) (5.8g) and 1,2,4-trimethyl benzene (pseudo cumene) (was a flask containing 12ml) and stirred for 43 hours at reflux temperature. The reaction mixture was added was cooled to room temperature water was collected precipitated solid by suction filtration. The resulting solid washed with water and then with methanol, after further heating washing with heptane, active alumina column chromatography was purified (eluent toluene / ethyl acetate mixed solvent). At this time, gradually increasing the ratio of ethyl acetate in developing solution to elute the desired product. The solvent was evaporated under reduced pressure, the resulting solid dissolved by heating in chlorobenzene and subjected to re-precipitation by addition of heptane, a compound represented by the formula (1-383), 9-(naphthalen-2-yl)-7-phenyl-5-(4-(pyridin-4-yl)phenyl)-7H-benzo[c]carbazole(1.0g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80℃; for 20h;Inert atmosphere; | The compound I-3 (20 g, 39.6 mmol) was dissolved in 0.2 L of tetrahydrofuran (THF) in a nitrogen atmosphere, and then I-6 (9.3G, 39.6 mmol) and tetrakis (triphenylphosphine) palladium (0.45 g, 0.39 mmol) were added and stirred. Saturated with waterPotassuim carbonate (9.7 g, 99 mmol) was added, and the mixture was refluxed by heating at 80 DEG C for 20 hours. After completing the reaction,Water was added to the solution, extracted with dichloromethane (DCM), and then dehydrated with anhydrous MgSO 4, filtered, concentrated under reduced pressureRespectively. The residue thus obtained was separated and purified by flash column chromatography to obtain the compound 18 (118.5 g, 88percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; for 5.5h;Reflux; | General procedure: To a solution of 1-(4-bromophenyl)-N, N-dimethylmethanamine (23.2 mg,0.108 mmol), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (Xantphos)(10.4 mg, 0.018 mmol) and tris(dibenzylideneacetone)dipalladium(0) (Pd2(dba)3) (8.3mg, 9.6 mumol) in 1,4-dioxane (1 ml) were added to compound 5(38.2 mg, 0.090 mmol) and N,N-diisopropylethylamine (31.4 mul, 0.180 mmol)and refluxed for 3 h. The mixture was filtrated by either Chromatodisc(0.45 mum) (KURABO INDUSTRIES, Osaka, Japan) or celite. The filtered solidwere washed with MeOH three times and then the assembled solution wasconcentrated under reduced pressure. The resulting residue was purified bypreparative TLC (CHCl3/MeOH/28percent aq. NH4OH=10/1/0.1) to obtain thetitle compound as an off-white solid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; for 3h;Inert atmosphere; Reflux; | General procedure: Compound 204 synthesis:The 50g(0.0878 muM) intermediate 3 - 1 dissolved in 500 ml in toluene, through stirring under nitrogen then adding 20.55g (mol) 4 - (4 - bromophenyl) pyridine, 16.86g (0.1756 muM) tert sodium butylate, 0.73g (0.0008 muM) (DBA)3Pd2, 1.7 ml tri-butyl phosphine, heating and stirring to reflux, 3h after stopping the reaction, then passing diatomite, turns on lathe does organic solvent under reduced pressure, the residue using paraxylene recrystallization to obtain 30g compound 204 (yield 45percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19.7 g | With n-butyllithium; In tetrahydrofuran; at -78℃; for 1h; | 23.4 g of <strong>[39795-60-3]4-(4-bromophenyl)pyridine</strong>,22.6 g of isopropyl borate,350 ml of tetrahydrofuran was added to a 500 ml three-necked bottle.Liquid nitrogen cooling to -78 degrees,0.12 mol of butyl lithium was added dropwise.After dropping,Insulation for 1 hourQuench with saturated ammonium chloride solution,Adjust the pH to 6 with hydrochloric acid.Suction filtrationThe cake was washed with ethyl acetate,4-(4-phenylboronic acid)pyridine 19.7 g |
Tags: 39795-60-3 synthesis path| 39795-60-3 SDS| 39795-60-3 COA| 39795-60-3 purity| 39795-60-3 application| 39795-60-3 NMR| 39795-60-3 COA| 39795-60-3 structure
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