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CAS No. : | 312936-89-3 | MDL No. : | MFCD03428511 |
Formula : | C8H8BF3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UCNRYDKUBYQIOW-UHFFFAOYSA-N |
M.W : | 219.95 | Pubchem ID : | 24901776 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.76 |
TPSA : | 49.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.68 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 0.33 |
Consensus Log Po/w : | 0.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.36 |
Solubility : | 0.96 mg/ml ; 0.00436 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.34 |
Solubility : | 1.01 mg/ml ; 0.00459 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 1.08 mg/ml ; 0.0049 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
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 |
---|---|---|
With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 20℃;Heating / reflux; | 2-Methoxy-4-(trifiuoromethyl)phenylboronic acid (8.14 g, 37 mmol), 4-bromo-3- methylpyridine HCI salt (1.3 g, 5.81 mmol), NaHCO3 (6.0 g, 70 mmol) and tetrakis (triphenylphosphine) palladium (O) (671 mg, 0.58 mmol) were combined in 9 mL of DME and 9 mL of H2O under N2 at room temperature. The mixture was stirred for 10 min and then heated to reflux overnight. After cooling to room temperature, the mixture was partitioned between brine and ethyl acetate. The organic layer was separated and dried over anhydrous Na2SO4, filtered and the solvent was evaporated under vacuum. The residue was purified by flash column with 10% EtOAc in hexane to give 1.89 g of 4-(2-methoxy-4- (trifluoromethyl)phenyl)-3-methylpyridine. 400 MHz 1H NMR (CDCI3) delta (ppm) 8.5 (s, 1H), 8.45 (d, 1H), 7.30 (d, 1H), 7.22 (t, 1H), 7.17 (s, 1H), 7.06 (d, 1H), 3.8 (s, 3H), 2.1 (s, 3H); MS (M+1) 268. The product was converted to the HCI salt by dissolving the residue in CH2CI2 and adding 2 mL of 4N HCI in dioxane. The solvent was removed in vacuo and the residue was triturated with diethyl ether to give 2.0 g of a pure white solid after filtration. | |
With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 20℃;Heating / reflux; | 2-Methoxy-4-(trifluoromethyl)phenylboronic acid (8.14 g, 37 mmol), 4-bromo-3- methylpyridine HCI salt (1.3 g, 5.81 mmol), NaHCO3 (6.0 g, 70 mmol) and tetrakis(triphenylphosphine) palladium (0) (671 mg, 0.58 mmol) were combined in 9 mL of DME and 9 mL of H2O under N2 at room temperature. The mixture was stirred for 10 min and then heated to reflux overnight. After cooling to room temperature, the mixture was partitioned between brine and ethyl acetate. The organic layer was separated and dried over anhydrous Na2SO4, filtered and the solvent was evaporated under vacuum. The residue was purified by flash column with 10% EtOAc in hexane to give 1.89 g of 4-(2-methoxy-4- (trifluoromethyl)phenyl)-3-methylpyridine. 400 MHz 1H NMR (CDCI3) delta (ppm) 8.5 (s, 1 H), 8.45 (d, 1 H), 7.30 (d, 1 H), 7.22 (t, 1H), 7.17 (s, 1H), 7.06 (d, 1 H), 3.8 (s, 3H), 2.1 (s, 3H); MS (M+1 ) 268. The product was converted to the HCI salt by dissolving the residue in CH2CI2 and adding 2 mL of 4N HCI in dioxane. The solvent was removed in vacuo and the residue was triturated with diethyl ether to give 2.0 g of a pure white solid after filtration. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In tetrahydrofuran; hexanes; water; for 1h; | To a stirred solution of 1-methoxy-3-(trifluoromethyl)benzene (9.8 mL, 68 mmol) in 50 mL THF under N2 at O0C was added n-BuLi (1.6 M in hexanes, 45 mL, 68 mmol) dropwise. The reaction mixture was stirred at O0C for 2 h, then triisopropylborate (11.6 mL, 68 mmol) was added. The reaction mixture was slowly warmed up to room temperature and stirred overnight. A solution of 10% HCI in water was added and the mixture was stirred for 1 h. The mixture was extracted with CH2Cl2 (3X), The organic layers were combined, washed with brine and dried over Na2SO4 to give 8.14 g of 2-methoxy-4-(trifluoromethyl)phenylboronic acid as a viscous oil. The crude was directly used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a stirred solution of 1-methoxy-3-(trifluoromethyl)benzene (9.8 mL, 68 mmol) in 50 mL THF under N2 at O0C was added n-BuLi (1.6 M in hexanes, 45 mL, 68 mmol) dropwise. <n="73"/>The reaction mixture was stirred at O0C for 2 h, then triisopropylborate (11.6 ml_, 68 mmol) was added. The reaction mixture was slowly warmed up to room temperature and stirred overnight. A solution of 10% HCI in water was added and the mixture was stirred for 1 h. The mixture was extracted with CH2CI2 (3X), The organic layers were combined, washed with brine and dried over Na2SO4 to give 8.14 g of 2-methoxy-4-(trifluoromethyl)phenylboronic acid as a viscous oil. The crude was directly used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With potassium carbonate;palladium diacetate; XPhos; In 1,4-dioxane; water; at 100℃; for 2h; | a. Preparation of compound(5-Bromonaphthalen-l-yl)methanol (150 mg), 2-methoxy-4- trifluromethylphenylboronic acid (167 mg, 1.2 eq.), Pd(OAc)2 (14 mg, 0.1 eq.), Xphos (60 mg, 0.2 eq.), and K2CO3 (262 mg, 3 eq.) were combined in a flask with 5 mL dioxane and 1.6 mL H2O and degassed. Reaction mixture was then refluxed at 100 C for 2 hours. Solution was cooled to room temperature then diluted with EtOAc and washed with saturated NaHC03. The organic layer was dried over sodium sulfate and concentrated. Chromatography achieved using ISCO max gradient 35% EtOAc/hexane yielding product as a clear oil (55 mg, 86% yield). NMR (400MHz) (CDCb) delta 8.24 - 8.22 (m, 1H), 7.64 (dd, / = 8 Hz, / = 8 Hz, 1H), 7.55 (d, / = 8 Hz, 1H), 7.51 (d, / = 8 Hz, 1H), 7.45 - 7.37 (m, 4H), 7.29 (s, 1H), 5.22 (s, 2H), 3.76 (s, 3H). NMR (100MHz) (CDCb) 6157.45, 136.48, 136.27, 133.49, 132.21, 132.16, 131.47, 131.29, 131.15, 127.29, 126.61, 125.77, 125.48, 125.41, 123.88, 122.79, 117.44, 117.40, 107.72, 63.94, 55.76. |
86% | With palladium diacetate; potassium carbonate; XPhos; In 1,4-dioxane; water; at 100℃; for 2h; | (5-Bromonaphthalen-1-yl)methanol (150 mg, 0.63 mmol), <strong>[312936-89-3]2-methoxy-4-trifluromethylphenylboronic acid</strong> (167 mg, 0.76 mmol), Pd(OAc)2 (14 mg, 0.063 mmol), XPhos (60 mg, 0.13 mmol), and K2CO3 (262 mg, 1.9 mmol) were combined in a flask with dioxane (5 mL) and H2O (1.6 mL) and degassed. Reaction mixture was then refluxed at 100 C for 2 h. Solution was cooled to RT then diluted with EtOAc and washed with saturated NaHCO3. Organic layer was dried over sodium sulfate and concentrated. Chromatography using ISCO max gradient 35% EtOAc/hexane yielded product as a clear oil (180 mg, 86% yield); 1H NMR (400 MHz) (CDCl3) delta 8.24-8.22 (m, 1H), 7.64 (dd, J = 8.0 Hz, J = 8.0 Hz, 1H), 7.55 (d, J = 8.0 Hz, 1H), 7.51 (d, J = 8.0 Hz, 1H), 7.45-7.37 (m, 4H), 7.29 (s, 1H), 5.22 (s, 2H), 3.76 (s, 3H); 13C NMR (100 MHz) (CDCl3) delta 157.5, 136.5, 136.3, 133.5, 132.2, 132.2, 131.5, 131.3, 131.2, 127.3, 126.6, 125.8, 125.5-125.4 (m), 123.9, 122.8, 117.5-117.4 (m), 107.7, 66.0, 55.8; HRMS (ESI): calcd for C19H15F3NaO2 (M + Na)+ 355.0916, found 355.0919 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With potassium carbonate;palladium diacetate; XPhos; In 1,4-dioxane; water; at 100℃; for 2h; | c. Preparation of compoundBo Intermediate b of Example 43, the Di-boc guanidine compound (100 mg), 2-methoxy-4- trifluromethylphenylboronic acid (55 mg, 1.2 eq.), Pd(OAc)2 (5 mg, 0.1 eq.), Xphos (20 mg, 0.2 eq.), and K2CO3 (87 mg, 3 eq.) were combined in a flask with 3 mL dioxane and 1 mL H2O and degassed. Reaction mixture was then refluxed at 100 C for 2 hours. Solution was cooled to room temperature then diluted with EtOAc and washed with saturated NaHCO3. The organic layer was dried over sodium sulfate and concentrated. Chromatography achieved using ISCO max gradient 15% EtOAc/hexane yielding product as a clear oil (55 mg, 46% yield). NMR (400MHz) (CDCb) 6 9.55 (bs, 1H), 9.48 (bs, 1H), 8.08 (d, / = 12 Hz, 1H), 7.61 - 7.57 (m, 1H), 7.42 - 7.33 (m, 5H), 7.27 (s, 1H), 7.19 (d, / = 4 Hz, 1H), 5.86 - 5.70 (m, 2H), 3.75 (s, 3H), 1.47 (s, 9H), 1.21 (s, 9H). "C NMR (lOOMHz) (CDCb) 6163.81, 160.94, 157.44, 155.13, 136.18, 134.66, 132.17, 131.88, 126.96, 125.30, 124.98, 123.00, 121.92, 84.04, 78.96, 55.76, 45.37, 28.25, 27.61. |
46% | With palladium diacetate; potassium carbonate; XPhos; In 1,4-dioxane; water; at 100℃; for 2h; | 1,3-Di-Boc-2-((5-bromonaphthalen-1-yl)methyl)guanidine (100 mg, 0.21 mmol), <strong>[312936-89-3]2-methoxy-4-trifluromethylphenylboronic acid</strong> (55 mg, 0.252 mmol), Pd(OAc)2 (5 mg, 0.021 mmol), XPhos (20 mg, 0.042 mmol), and K2CO3 (87 mg, 0.63 mmol) were combined in a flask with dioxane (3 mL) and H2O (1 mL) and degassed. Reaction mixture was then refluxed at 100 C for 2 h. Solution was cooled to RT then diluted with EtOAc and washed with saturated NaHCO3. Organic layer was dried over sodium sulfate and concentrated. Chromatography using ISCO max gradient 15% EtOAc/hexane yielded product as a clear oil (55 mg, 46% yield); 1H NMR (400 MHz) (CDCl3) delta 9.55 (bs, 1H), 9.48 (bs, 1H), 8.08 (d, J = 8.4 Hz, 1H), 7.61-7.57 (m, 1H), 7.42-7.33 (m, 5H), 7.27 (s, 1H), 7.19 (d, J = 4.0 Hz, 1H), 5.86-5.70 (m, 2H), 3.75 (s, 3H), 1.47 (s, 9H), 1.21 (s, 9H); 13C NMR (100 MHz) (CDCl3) delta 163.8, 160.9, 157.4, 155.1, 136.2, 134.7, 132.2, 131.9, 127.0, 125.3, 125.0, 123.0, 121.9, 84.0, 79.0, 55.8, 45.4, 28.3, 27.6; HRMS (ESI): calcd for C30H35F3N3O5 (M + H)+ 574.2523, found 574.2541. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 59: 4-(2-methoxy-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)-5,6- dihydropyrido[3,4-d]pyrimidine-7(8H)-sulfonamide Step 1 : 4-(2-methoxy-4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride A solution of PdCl2(dppf)-CH2Cl2 adduct (0.091 g, 0.1 11 mmol), (2-methoxy-4- (trifluoromethyl)phenyl)boronic acid (0.815 g, 3.71 mmol), tert-butyl 4-chloro-5,6- dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate (1.000 g, 3.71 mmol), and potassium carbonate (2.050 g, 14.83 mmol) in 12 mL of dioxane and 4mL water was heated to 1 10C for one hour. The reaction mixture was then diluted with DCM, the organics were dried over MgS04 and concentrated. The crude residue was treated with HC1 (4N in dioxane) (9.27 ml, 37.1 mmol) and was allowed to stir at room temperature overnight. The reaction mixture was diluted with ether, and the resulting solids were filtered off and dried yielding 4-(2-methoxy- 4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride (1.333 g, 3.86 mmol, 104 % yield) as a gray solid with minor impurities. (M+H)+= 310.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.8% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; at 70℃; for 2h;Inert atmosphere; | Example 64: 4-(2-methoxy-4-(trifluoromethyl)phenyl)-N-4-pyrimidinyl-5,8-dihydro-l,7- naphthyridine-7(6H)-sulfonamide Step 1. 4-(2-methoxy-4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydro-l,7-naphthyridine A pressure vessel was charged with 4-bromo-5,6,7,8-tetrahydro-l,7-naphthyridine hydrobromide (331mg, 1.126 mmol), <strong>[312936-89-3]2-methoxy-4-(trifluoromethyl)phenylboronic acid</strong> (488mg, 2.219 mmol), cesium carbonate, 99.9% (metal basis) (0.275 mL, 3.44 mmol), and dichloro 1 , l'-bis(diphenylphosphino)ferrocene palladium (ii) dichloromethane adduct (86 mg, 0.105 mmol). Dioxane (2 mL) and water (0.4 mL) were added, and argon was streamed into the vessel for about 20 seconds.. The mixture was stirred in a 70 C oil bath for two hours, then diluted with CH2C12 and washed with H20. The layers were separated and the water layer was extracted with another portion of CH2C12 The combined organic layers were dried over Na2S04 and concentrated. The residue was purified by column chromatography (Combiflash, 40 gram Redisep gold column), eluting with 0-100% (3: 1 EtoAc/EtOH with 2% NH40H in heptane) to obtain 4-(2-methoxy-4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydro- 1,7-naphthyridine (232 mg, 0.753 mmol, 66.8 % yield) as a brown viscous oil. [M+H]+ =309.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.81 g | Intermediate X: 5-(2-Methoxy-4-(trifluoromethyl)phenyl)-4-methyl-l, 2,3,4- tetrahydroisoquinoline A solution of Cl2Pd(AmPhos) (Sigma-Aldrich, St. Louis, MO, 0.319 g, 0.450 mmol), <strong>[651310-24-6]5-bromo-4-methylisoquinoline</strong> (Frontier Scientific, Logan, UT, 1.000 g, 4.50 mmol), (2-methoxy-4-(trifluoromethyl)phenyl)boronic acid (Combi-Blocks, San Diego, CA, 0.990 g, 4.50 mmol), and potassium phosphate (3.82 g, 18.01 mmol) in 10 mL dioxane 5 mL water was heated to 80C for overnight. The reaction mixture was diluted with heptane, and the organics were separated then concentrated. The resulting residue was dissolved in 10 mL MeOH, was treated with platinum(IV) oxide (0.102 g, 0.450 mmol) and TFA (0.694 ml, 9.01 mmol) and was placed under 45psi (4559.6 kpa) H2 overnight. LC/MS showed incomplete reaction, so an additional portion of platinum(IV) oxide (0.102 g, 0.450 mmol) and TFA (0.694 ml, 9.01 mmol) were added, and the reaction mixture was placed under 45psi (4559.6 kpa) H2 for an additional 6 hours. The reaction mixture was then filtered through diatomaceous earth. The filtrate was poured into saturated aHC03 solution and extracted with EtOAc. The organics were dried over MgS04 and concentrated yielding racemic 5-(2- methoxy-4-(trifluoromethyl)phenyl)-4-methyl- 1 ,2,3 ,4-tetrahydroisoquinoline (1.810 g, 5.63 mmol). [M+H]+ = 322.2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); sodium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 4h; | To 350 2-chloropyridine-4-carbonitrile (26 g, 0.19 mol) and 351 <strong>[312936-89-3][2-methoxy-4-(trifluoromethyl)phenyl]boronic acid</strong> (44 g, 0.23 mol) were added 267 sodium carbonate (40 g, 0.38 mol) and 244 1,1?-bis(diphenylphosphino) ferrocenedichloropalladium(II) (7.0 g, 9.5 mmol) were added 107 N,Ndimethylformamide(400 mL) and 52 water (100 mL) and the mixture was stirred at 100 C. for 4 hr. Theinsoluble material was filtered off, 57 ethyl acetate was added to the filtrate and the mixture was washedsuccessively with water and saturated brine, dried over sodium sulfate, and the desiccant was filtered off. Thesolvent was evaporated and the obtained residue was purified by silica gel column chromatography(petroleum ether/ethyl acetate) to give the 352 title compound ( 40 g , 0.14 mol, 76%). MS (ESI) m/z 279 (M+H)+ 1H NMR (400 MHz, DMSO-d6) delta 8.96 (d, J=5.0 Hz, 1H), 8.30 (d, J=1.2 Hz, 1H), 7.95 (d, J=8.2 Hz, 1H),7.86 (dd, J=5.0, 1.2 Hz, 1H), 7.48 (s, 1H), 7.45 (d, J=8.2 Hz, 1H), 3.97 (s, 3H). |
76% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 4h; | To 2-chloropyridine-4-carbonitrile (26 g, 0.19 mol) and <strong>[312936-89-3][2-methoxy-4-(trifluoromethyl)phenyl]boronic acid</strong> (44 g, 0.23 mol), sodium carbonate (40 g, 0.38 mol) and 1,1'-bis(diphenylphosphino)ferrocenedichloropalladium(II) (7.0 g, 9.5 mmol) were added N,N-dimethylformamide (400 mL) and water (100 mL), and the mixture was stirred at 100C for 4 hr. Insoluble material was filtered off, ethyl acetate was added to the filtrate and the mixture was washed successively with water and saturated brine and dried over sodium sulfate. The desiccant was filtered off. The solvent was evaporated and the obtained residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate) to give the title compound (40 g, 0.14 mol, 76%). MS (ESI) m/z 279 (M+H)+ 1H NMR (400 MHz, DMSO-d6) delta 8.96 (d, J = 5.0 Hz, 1H), 8.30 (d, J = 1.2 Hz, 1H), 7.95 (d, J = 8.2 Hz, 1H), 7.86 (dd, J = 5.0, 1.2 Hz, 1H), 7.48 (s, 1H), 7.45 (d, J = 8.2 Hz, 1H), 3.97 (s, 3H) . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In tetrahydrofuran; water; at 100℃; for 6h;Inert atmosphere; | To 578 4,6-dichloro-N,N-dimethyl-pyrimidin-2-amine ( 2.0 g , 10 mmol) obtained in ReferenceExample D-60, step 1, 351 <strong>[312936-89-3][2-methoxy-4-(trifluoromethyl)phenyl]boronic acid</strong> (2.3 g, 10 mmol) wereadded saturated aqueous sodium hydrogen carbonate solution (20 mL) and 20 tetrahydrofuran (20 mL). Tothe reaction mixture was added 563 tetrakistriphenylphosphinepalladium(0) (0.60 g, 0.52 mmol), and themixture was stirred under a nitrogen atmosphere at 100 C. for 6 hr. The reaction mixture was filtered, andthe filtrate was extracted with ethyl acetate. The organic layer was washed with saturated brine, and driedover sodium sulfate. The desiccant was filtered off, concentrated under reduced pressure and the obtainedresidue was purified by silica gel column chromatography (petroleum ether) to give the 589 titlecompound ( 2.6 g , 7.8 mmol, 76%). 1H NMR (300 MHz, CDCl3) delta 8.08 (d, J=8.3 Hz, 1H), 7.30 (dd, J=8.3, 1.2 Hz, 1H), 7.19 (br s, 1H), 7.14(s, 1H), 3.95 (s, 3H), 3.23 (s, 6H) . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; at 80℃; for 3h; | a) 8-(2-Methoxy-4-(trifluoromethyl)phenyl)-ri,2,41triazolori,5-alpyridin-2-amine In a 100 mL round-bottomed flask, 8-bromo-[l,2,4]triazolo[l,5-a]pyridin-2-amine (1 g, 4.69 mmol), cesium carbonate (3.06 g, 9.39 mmol) and (2-methoxy-4- (trifluoromethyl)phenyl)boronic acid (1.14 g, 5.16 mmol) were combined with dioxane (50 ml) and water (5 ml) to give a light brown solution. l,l'-Bis(diphenylphosphino)ferrocene- palladium(II)dichloride dichloromethane complex (343 mg, 469 mupiiotaomicron) was added and the reaction mixture was heated to 80C and stirred for 3 hours. Chromatography (silica gel, 40 g, ethyl acetate/heptane = 50:50 to 100:0 yielded the title compound as off-white solid (1.24 g, 86%). MS: m/z = 309.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.6% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 100℃; for 6h;Inert atmosphere; | 4-bromobenzaldehyde 1a (847 mg, 4.58 mmol),<strong>[312936-89-3]2-methoxy-4-(trifluoromethyl)phenylboronic acid</strong> 4a (900 mg, 3.81 mmol),Tetratriphenylphosphine palladium (220 mg, 0.19 mmol) and sodium carbonate (1.21 g, 11.44 mmol)Soluble in a mixture of 20 mL ethanol, water and toluene (V/V/V=2/1/4)The reaction was carried out at 100C for 6 hours under argon protection.The reaction solution was concentrated under reduced pressure and 30 mL of water and 30 mL of ethyl acetate were added and the layers were separated.The aqueous phase was extracted with ethyl acetate (30 mL × 2) and the combined organic phases were washed with water (30 mL × 3).Dry over anhydrous sodium sulfate, filter, and concentrate under reduced pressure.The resulting residue was purified by silica gel column chromatography (eluent: System A).2'-Methoxy-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-carbaldehyde 4b (1.10 g, white solid) was obtained in a yield of 92.6%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 120℃; for 16h;Inert atmosphere; | Compound 2-c (3.1 g, 10 mmol), <strong>[312936-89-3]o-methoxy-p-trifluoromethylphenylboronic acid</strong> (2.2 g, 10 mmol), [1,1?-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (700 mg, 1 mmol) and sodium carbonate (3.0 g, 30 mmol) were dissolved in 1,4-dioxane (60 mL) and water (15 mL). The reaction mixture was replaced with nitrogen three times toremove the oxygen inside the system and then heated at 120C for 16 hours. The reaction mixture was cooled to roomtemperature, diluted with ice water (50 mL) and extracted with dichloromethane (150 mL 3 3). The combined organicphases were washed successively with water (50 mL 3 3) and brine (50 mL),dried over anhydrous sodium sulfate,filtered, and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography(petroleum ether: ethyl acetate = 5: 1) to deliver a white solid 17-b (2.25 g, yield: 63%).LC-MS (ESI): m/z= 359 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 80℃; for 16h;Inert atmosphere; | Compound 19-c (1.0 g, 4.13 mmol), 2-methoxy-4-trifluoromethylbenzeneboronic acid (1.1 g, 4.96 mmol), [1,1?-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (335 mg, 0.41 mmol) and sodium carbonate (1.31 g, 12.4 mmol)were dissolved in 1,4-dioxane (10 mL) and water (10 mL). The reaction mixture was replaced with nitrogen three timesto remove the oxygen inside the system and then heated at 80C for 16 hours. The reaction mixture was cooled to roomtemperature, diluted with water (50 mL) and extracted with dichloromethane (50 mL 3 3). The combined organic phaseswere washed successively with water (20 mL 3 3) and brine (20 mL),dried over sodium sulfate, filtered, and the filtratewas concentrated under reduced pressure. The residue was purified by silica gel column chromatography (dichloromethane:methanol = 100: 1) to deliver a white solid 30-b (280 mg, yield: 21%). LC-MS (ESI): m/z = 339 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 110℃; for 4h;Inert atmosphere; | To 4,6-dichloropyrimidine (15.4 g, 103 mmol), <strong>[312936-89-3]2-methoxy-4-(trifluoromethyl)phenylboronic acid</strong> (25.0 g, 114 mmol), potassium carbonate (28.5 g, 206 mmol) and tetrakistriphenylphosphinepalladium(0) (6 g) were added 1,4-dioxane (500 mL) and water (50 mL), and the mixture was stirred under a nitrogen atmosphere at 110C for 4 hr. The insoluble material was filtered off, the filtrate was added to water and the mixture was extracted with ethyl acetate. The organic layer was washed with water and saturated brine and dried over sodium sulfate. The desiccant was filtered off, the filtrate was concentrated under reduced pressure and the obtained residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate) to give the title compound (20 g, 69.4 mmol, 67%). MS (ESI) m/z 289 (M+H)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; water; at 80℃; for 16h;Inert atmosphere; | Compound 31-c (640 mg, 2.07 mmol), <strong>[312936-89-3]2-methoxy-4-trifluoromethylphenylboronic acid</strong> (500 mg, 2.27 mmol) and sodium carbonate (658 mg, 6.21 mmol) were suspended in dioxane (5 mL) and water (5 mL), and [1,1'-bis (diphenylphosphino)ferrocene]dichloropalladium.dichloromethane (171 mg, 0.21 mmol) was added. The reaction solution was purged with nitrogen gas for three times, heated to 80 C. and reacted for 16 hours. After cooling to room temperature, the reaction solution was concentrated under reduced pressure, the residue was partitioned between dichloromethane (50 mL) and water (50 mL). The organic phase was dried over anhydrous sodium sulfate, filtered and the filtrate was concentrated and then purified by silica gel column chromatography (petroleum ether: dichloromethane=1:1) to give 37-b as a white solid (190 mg, yield 26%). LC-MS (ESI): m/z=359[M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32.47 mg | With potassium phosphate; bis(tri-tert-butylphosphine)palladium(0); In 1,4-dioxane; water; at 80℃; for 16h;Inert atmosphere; | A mixture of <strong>[312936-89-3][2-methoxy-4-(trifluoromethyl)phenyl]boronic acid</strong> (118.59 mg, 0.54 mmol), A-1 (100 mg, 0.45 mmol), K3PO4 (190.78 mg, 0.9 mmol) and Pd(i-Bu3P)2 (34.44 mg, 0.07 mmol) in 1,4-dioxane (2 mL) and water (0.2 mL) was stirred at 80 C for 16 hours under the N2. The mixture was filtered through silica gel, and concentrated to the crude product, which was purified by prep-HPLC (Xbridge (150 mm x 25 mm, 5 _); A = H20 (0.05% NH4HCO3) and B = CH3CN; 52-72 %B over 6.5 minutes) to afford Compound 89 (32.47 mg, 0.09 mmol) as a solid. 1H NMR (400MHz, DMSO-cfe) _ = 8.62 (d, 1H), 7.94 (d, 1H), 7.80 (d, 1H), 7.61 - 7.51 (m, 2H), 3.97 (s, 3H). LCMS R, = 1.22 min using Method A, MS ESI calcd. for Ci4H9F6N40 [M+H]+ 363.1, found 363.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19 mg | With bis(tri-tert-butylphasphine)palladium dichloride; caesium carbonate; In 1,4-dioxane; water; at 100℃; for 8h; | Compound 9 (34 mg), 2-methoxy-4- (trifluoromethyl) phenylboronic acid (67 mg)Bis (tri-tert-butylphosphine) palladium (15 mg),A mixture of cesium carbonate (148 mg), 1,4-dioxane (1 mL) and distilled water (0.3 mL) was stirred at 100 C. for 8 hours. After cooling to room temperature, the reaction solution was charged to silica gel and purified by silica gel column chromatography (eluent: chloroform / methanol = 20/1)1- {6- [2-methoxy-4- (trifluoromethyl) phenyl]-3H-imidazo [4,5-c] pyridin-3-yl} -2-methylpropan-2-ol(19 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
545 mg | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate; In water; toluene; at 120℃; for 4h;Microwave irradiation; | Ethyl 5-chloro-lH-indazol-3-ylacetate(470 mg), 2-methoxy-4- (trifluoromethyl) phenylboronic acid (1.3 g), palladium (II) acetate (44 mg), tripotassium phosphate (1.3 g), 2-dicyclohexylphosphino- ', 6'-dimethoxy-1,1'-biphenyl (162 mg), toluene (14 mL) and distilled water (1.4 mL) was stirred under microwave irradiation at 120 C. for 4 hours. Ethyl acetate and water were added and the organic layer was washed with water. After drying over sodium sulfate, the mixture was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: chloroform / methanol = 50/1) to prepare compound 15 (545 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | With bis-triphenylphosphine-palladium(II) chloride; potassium fluoride; In 1,4-dioxane; water; at 110℃; for 0.333333h;Microwave irradiation; | Potassium fluoride (0.146 g, 2.51 mmol) was dissolved in water (2.4 mL) in a microwave reaction vessel. Methyl 2,5-dichloropyrimidine-4-carboxylate (0.4 g, 1.9 mmol), <strong>[312936-89-3](2-methoxy-4-(trifluoromethyl)phenyl)boronic acid</strong> (0.446 g, 2.03 mmol), and bis(triphenylphosphine)palladium chloride (0.068 g, 0.097 mmol) were added followed by 1,4- dioxane (7.25 mL). The resulting reaction mixture was heated in a Biotage microwave reactor at 110 C for 20 min. The cooled reaction mixture was partitioned between DCM and brine. The organic phase was dried and concentrated. Purification by flash chromatography (1-10% ethyl acetate in hexanes) provided the title compound as a white solid (255 mg, 37%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86 mg | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃; for 1h; | A mixture of 6-bromobenzimidazole (Compound 28, 100 mg), <strong>[312936-89-3]2-methoxy-4-(trifluoromethyl)phenylboronic acid</strong> (167 mg), tetrakis(triphenylphosphine)palladium (26 mg), potassium carbonate (210 mg), 1,4-dioxane (2.0 mL), and distilled water (0.5 mL) was stirred at 100 C. for 1 hour. The reaction solution was cooled to room temperature, charged on silica gel and purified by silica gel column chromatography (eluting solution: chloroform/methanol=20/1) to give 6-[2-methoxy-4-(trifluoromethyl)phenyl]-1H-benzimidazole (Compound 29, 86 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10.6 g | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2h; | A mixture of Compound 40 (13.9 g), <strong>[312936-89-3]2-methoxy-4-(trifluoromethyl)phenylboronic acid</strong> (16.2 g), tetrakis(triphenylphosphine)palladium (5.7 g), potassium carbonate (20.4 g), 1,2-dimethoxyethane (180 mL), and distilled water (60 mL) was stirred at 80 C. for 2 hours. The reaction mixture was cooled to room temperature, and ethyl acetate and water were added thereto to separate layers. The organic layer was washed with water, dried over sodium sulfate, and then concentrated in vavuo. The obtained residue was purified by silica gel column chromatography (eluting solution: chloroform/methanol=20/1). The obtained crude product was recrystallized with heptane/2-propanol (=2/1) to give 3-({6-[2-methoxy-4-(trifluoromethyl)phenyl]-1H-benzimidazol-1-yl}methyl)oxetan-3-ol (10.60 g). 1H-NMR (DMSO-d6) delta: 3.84 (3H, s), 4.42 (2H, d, J=6.7 Hz), 4.54 (2H, d, J=6.7 Hz), 4.59 (2H, s), 6.22 (1H, s), 7.33 (1H, dd, J=8.2, 1.5 Hz), 7.37-7.41 (2H, m), 7.55 (1H, d, J=7.9 Hz), 7.66 (1H, d, J=8.5 Hz), 7.84 (1H, s), 8.28 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
153 mg | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃; for 2h; | A mixture of Compound 46 (184 mg), <strong>[312936-89-3]2-methoxy-4-(trifluoromethyl)phenylboronic acid</strong> (213 mg), tetrakis(triphenylphosphine)palladium (75 mg), potassium carbonate (268 mg), 1,4-dioxane (4.5 mL), and distilled water (1.5 mL) was stirred at 100 C. for 2 hours. The reaction solution was cooled to room temperature, charged on silica gel and purified by silica gel column chromatography (eluting solution: chloroform/methanol=20/1). The obtained crude product was slurry-washed with hexane/ethyl acetate (=1/1) to give 3-[{6-[2-methoxy-4-(trifluoromethyl)phenyl]-1H-benzimidazol-1-yl}(2H2)methyl]oxetan-3-ol (153 mg). 1H-NMR (DMSO-d6) delta: 3.84 (3H, s), 4.41-4.55 (4H, m), 6.22 (1H, s), 7.33 (1H, dd, J=8.5, 1.8 Hz), 7.37-7.41 (2H, m), 7.55 (1H, d, J=7.9 Hz), 7.66 (1H, d, J=8.5 Hz), 7.84 (1H, d, J=1.2 Hz), 8.28 (1H, s). |
Tags: 312936-89-3 synthesis path| 312936-89-3 SDS| 312936-89-3 COA| 312936-89-3 purity| 312936-89-3 application| 312936-89-3 NMR| 312936-89-3 COA| 312936-89-3 structure
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