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CAS No. : | 139911-27-6 | MDL No. : | MFCD01863527 |
Formula : | C7H8BFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JCIJCHSRVPSOML-UHFFFAOYSA-N |
M.W : | 153.95 | Pubchem ID : | 2774580 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.19 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.29 |
Log Po/w (WLOGP) : | 0.23 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 0.12 |
Consensus Log Po/w : | 0.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.94 |
Solubility : | 1.75 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.74 |
Solubility : | 2.8 mg/ml ; 0.0182 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.94 |
Solubility : | 1.77 mg/ml ; 0.0115 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
62% | With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; for 12h;Heating / reflux; | A mixture of 30 g of K2CO3, 250 ml of degassed water, 10 g (0.061 mol) of 1-chloroisoquinoiline, 10 g (0.065 mol) of 3-methyl-4-fluorophenylboronic acid, 0.3 g of (Ph4P)Pd, 300 mL of dimethoxyethane was refluxed for 12 h. The organic phase was separated, and the water phase was extracted with CH2C12 (100 ml×3), and the combined organic layer was washed with water (300 mL×2), dried over MgSO4, and solvent was removed under reduced pressure. The residue was redissolved in hexane (200 mL) and filtered through a short silicagel plug and solvent was removed to give 10.3 g (62%) of oily product, containing 4% of solvent(NMR). 1H and 19F NMR spectra were consistent with the structure indicated above. Material was used for cyclometallation step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In DMF (N,N-dimethyl-formamide); water; at 120℃; for 1h; | Example 46; 7-(3-Methyl-4-Fluorophenyl)-5H-dibenzo [c, g] chromene-3, 9-diol [0090]; To a mixture of 7-bromo-H-dibenzo [c, g] chromene-3,9-diol (343 mg, 1 mmol), dimethylformamide (5 mL), 2 M sodium carbonate (1 mL), water (1 mL), and tetrakis (triphenylphosphine) palladium (116 mg, 0.1 mmol) was added 3-methyl-4- fluoro-phenylboronic acid (486 mg, 3 mmol). The reaction mixture was heated to 120 C for 1 hr, then cooled and diluted with ethyl acetate (25 mL) and 5% ammonium chloride. The organic layer was washed with water (3 x 10 mL) and brine (10 mL) and dried over anhydrous magnesium sulfate. The solvent was removed and the resulting dark liquid was purified by chromatography (2. 5% acetonitrile-dichloromethane) to afford a tan solid (223 mg, 60%): mp 185-188 C ; 1H NMR (DMSO-d6) : 8 2.31 (3H, d, J=1. 2 Hz), 4.95 (2H, s), 6.62 (2H, dd, J=2. 3 Hz, J=10. 4 Hz), 6.84 (1H, dd, J=2. 4 Hz, J=8. 5 Hz), 6.91 (1H, dd, J=2. 3 Hz, J=8. 8 Hz), 7.13-7. 30 (3H, m), 7.76-7. 84 (2H, m), 8.19 (1H, s), 9.55 (1H, s), 9.73 (1H, s); MS m/z 371 ( [M-H]-). An. HPLC gave purity of 99. 5% 280 nm. Anal. for C24H17FO3 : Calc'd: C: 77.41 ; H: 4.60 Found: C : 77.17 ; H: 4.54 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19.4% | With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; | Example 1.42; Preparation of (4-Bromo-2-methyl-2H-pyrazol-3-yl)-(4'-fluoro-3'-methyl-biphenyl-4-yl)- amine (Compound 28).A 20-mL scintillation vial was charged with (4-bromo-2-methyl-2H-pyrazol-3-yl)-(4- iodo-phenyi)-amine (100.0 mg, 0.26 mmol), <strong>[139911-27-6]4-fluoro-3-methylphenyl boronic acid</strong> (66.2 mg, 0.42 mmol), cesium carbonate (172.4 mg, 0.53 mmol), 1,2-dimethoxyethane (1.5 mL) and water (0.2 mL). The reaction mixture was purged with argon, tetrakis(triphenylphosphine) palladium(0) (30.6 mg, 0.03 mmol) was added then the reaction vessel purged with argon again. The reaction mixture was heated at 800C overnight. Then, it was allowed to cool to ambient temperature, filtered and subjected to a purification by prep EtaPLC (0.05% TFA). The corresponding fractions were collected and lyophilized to afford Compound 28 as a white solid. Yield: 18.2 mg (19.4 %). LCMS m/z (%) = 360 (M+Eta79Br, 100), 362 (M+H81Br, 98). 1H NMR (400MHz, CDCl3): delta 2.35 (s, 3H), 3.79 (s, 3H), 5.38 (s, IH), 6.71 (dd, J=6.6, 1.8 Hz, 2H), 7.26- 7.22 (m, 3H), 7.49 (dd, J=6.6, 1.8 Hz, 2H), 7.59 (s, IH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; n-butyllithium; citric acid; In tetrahydrofuran; | EXAMPLE 210A 4-fluoro-3-methylbenzeneboronic acid: 5-Bromo-2-fluorotoluene (6 g, 31.7 mmol) was dissolved in dry THF (50 mL) and cooled to -78 C. under N2. n-BuLi (14 mL, 2.5M solution in THF) was added slowly using a dry syringe. Cloudiness appeared. The reaction was stirred for 40 minutes at -78 C. Triisopropyl borate (22 mL, 95 mmol) was slowly added while stirring. The reaction was allowed to warm to room temperature. Stirring continued for an additional 2 hours. A pale yellow, cloudy solution formed. (TLC (1:2 ethyl acetate/hexanes)) indicated disappearance of the starting material. The reaction was quenched by adding 10% aqueous NaOH (200 mL). After stirring for 45 minutes, 10% citric acid solution (300 mL) was added until, pH ~5.0. The product was extracted with ethyl acetate (500 mL). The organic phase was washed with brine and dried over MgSO4, and filtered. The filtrate was concentrated under reduced pressure to provide an off white solid (yield: 4.1 g, 84%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In dichloromethane; water; N,N-dimethyl-formamide; at 120℃; for 0.166667h;Microwave irradiation; | 6-(4-Fluoro-3-methylphenyl)-3,4-dihvdro-1 H-quinolin-2-oneA solution of 6-bromo-1 ,2,3,4-tetrahydro-2-quinolinone (0.149 g, 0.66 mmol), 4-fluoro-3-methylphenylboronic acid (0.123 g, 0.80 mmol), [1 ,1 '- bis(diphenylphosphino)ferrocene]dichloropalladium (II) dichloromethane adduct (0.016 g, 0.02 mmol) and 2M aqueous sodium carbonate solution (1 mL, 2.00 mmol) in N,N-dimethylformamide (2.0 mL) was subjected to microwave irradiation at 120 2C for 10 minutes. The reaction was filtered through a 0.45mum nylon syringe filter and purified directly by preparative HPLC. The product was allowed to precipitate from the HPLC fractions overnight then was filtered, rinsed with water and vacuum dried to give the product as a white solid. MS (ES) m/e 256 (M + H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11 g (98%) | In ethanol; hexane; toluene; | Methyl 2-(3-methyl-4-fluorophenyl)-5-fluorobenzoate A mixture of 4-fluoro-3-methylphenylboronic acid (6.5 g, 42.5 mmol), methyl 2-bromo-5-fluorobenzoate (10.0 g, 42.9 mmol), tetrakis (triphenylphospine) palladium(0) (1.0 g, 0.87 mmol, 0.2 eq), toluene (100 mL), 2M aqueous sodium carbonate (50 mL) and ethanol (25 mL) was refluxed for 9 h. The reaction mixture was then poured into 50 mL each of concentrated ammonium hydroxide, 2M aqueous sodium carbonate, and water, the organic phase was separated, and the aqueous was extracted with ethyl acetate. The combined organics were washed with brine, dried over MgSO4, and concentrated to leave an oil which was chromatographed on silica gel using hexane to provide 11 g (98%) of the ester. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11 g (98%) | In ethanol; hexane; toluene; | Methyl 2-(3-methyl-4-fluorophenyl)-5-fluorobenzoate A mixture of 4-fluoro-3-methylphenylboronic acid (6.5 g, 42.5 mmol), methyl 2-bromo-5-fluorobenzoate (10.0 g, 42.9 mmol), tetrakis (triphenylphospine) palladium(O) (1.0 g, 0.87 mmol, 0.2 eq), toluene (100 mL), 2M aqueous sodium carbonate (50 mL) and ethanol (25 mL) was refluxed for 9 h. The reaction mixture was then poured into 50 mL each of concentrated ammonium hydroxide, 2M aqueous sodium carbonate, and water, the organic phase was separated, and the aqueous was extracted with ethyl acetate. The combined organics were washed with brine, dried over MgSO4, and concentrated to leave an oil which was chromatographed on silica gel using hexane to provide 11 g (98%) of the ester. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; water; at 75℃; for 3h; | In a solution of 0.21 g of 4-fluoro-3-methylphenyl boric acid and 0.23 g of 2-bromo-3,3,3-trifluoropropene in 6 ml of 1,2-dimethoxyethane and 2 ml of water, 0.24 g of sodium carbonate and 0.05 g of dichlorobis(triphenylphosphine) palladium (II) were added, stirred at 75C for 3 hours. Then, the reaction mixture was left and cooled to room temperature, then a solution of 0.25 g of 4-chlorohydroxyiminomethyl-N-(2,2,2-trifluoroethyl) benzoic acid amide in 4 ml of 1,2-dimethoxyethane was added, continued to stir at the same temperature for further 18 hours. After the completion of the reaction, the reaction mixture was poured in 50 ml of water, extracted with ethyl acetate (10 ml x 3), the organic phase was dehydrated with saturated sodium chloride aqueous solution and dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The resudual solid was purified with silica gel column chromatography that was eluated with chloroform to obtain 0.24 g of the product as white crystal. Melting point 151.0 to 152.0C 1H NMR (CDCl3, Me4Si, 400MHz) delta7.86 (d, J=8.4Hz, 2H), 7.76 (d, J=8.4Hz, 2H), 7.35-7.5 (m, 2H), 7.0-7.15 (m, 1 H), 6.39 (t, J=6.3Hz, 1 H), 4.05-4.25 (m, 2H), 4.09 (d, J=17.3Hz, 1H), 3.74 (d, J=17.3Hz, 1H), 2.32 (d, J=1.7Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With cesium fluoride;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 20 - 40℃; for 2h; | E. Synthesis of l-(4-Fluoro-3-methylphenylV3-(2-propyIV3- azabicyclo[3.1.01hexane Hydrochloride A stirred solution/suspension of 3-bromo-l-(l-methylethyl)maleimide (1.09g, 5mmol) and 4-fluoro-3-methylphenylboronic acid (962mg, 6.25mmol) in dioxane (15mL) under nitrogen was degassed with a stream of nitrogen for 10 min, treated with cesium fluoride (1.8g, 11.8mmol) and Cl2Pd(dppf). CH2Cl2 (0.25g, 0.3mmol), then stirred EPO <DP n="117"/>at room temperature for Ih and at 4O0C for Ih. The mixture was then cooled and diluted with methylene chloride (5OmL). The mixture was filtered through Celite (rinse filter cake with methylene chloride) and the brown filtrate concentrated in vacuo. The residue was dissolved in methylene chloride and filtered through a column of silica gel (eluted with methylene chloride) to afford a yellow solid, which was triturated from cold petroleum ethers to afford arylmaleimide intermediate (1.14g, 92%) as a very pale yellow solid. No MS (M+l) peak. 1H NMR (CDCl3) delta 7.77 (m, IH), 7.72 (m, IH), 7.06 (m, IH), 6.58 (s, IH), 4.38 (m, IH), 2.32 (br s, 3H), 1.43 (d, 6H, J=7Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With cesium fluoride;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 20 - 40℃; for 3h; | F. Synthesis of l-(4-Fluoro-3-methyIphenvI)-3-azabicyclo[3.1.01hexane Hydrochloride A stirred solution of 3-bromo-l-(3,4-dimethoxybenzyl)maleimide (1.Og,3.06mmol) and 4-(4-fluoro-3-methyl)phenyl boronic acid (0.52g, 3.4mmol) in anhydrous dioxane (1OmL) under nitrogen was degassed over lOmin with a stream of nitrogen, then treated with cesium fluoride (1.3g, 8.5mmol) and Cl2Pd(dppf). CH2Cl2 (Aldrich, 0.17g, 0.21mmol), stirred Ih at room temperature, then 2h at 4O0C. The mixture was cooled, EPO <DP n="133"/>diluted with methylene chloride (5OmL), stirred a few minutes, filtered through Celite (rinse with methylene chloride), and the filtrate concentrated in vacuo. The residue was dissolved in methylene chloride and loaded onto a silica gel column and the product eluted with 3% ethyl acetate/methylene chloride to afford a yellow solid, which was triturated from petroleum ethers to afford the intermediate arylmaleimide (94Og, 79%) as a pale yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; copper diacetate; In dichloromethane; at 20℃; for 48h;Molecular sieve; | To a 25 ml round bottle flask was added in sequence: 4-fiuoro-3- methylphenylboronic acid (92mg, 0.6mmol), 2-[3-(4-Fluoro-phenyl)-lH-pyrazol-4- yl]-3-(3-methoxy-propyl)-thiazolidin-4-one (100mg,0.3mmol), copper (II) acetate (81mg, 0.45mmol), 4A molecular sieves (250mg), pyridine (49muL), and 4 ml of anhydrous dichloromethane. The reaction mixture was stirred at ambient temperature for 2 days. The resulting mixture was filtered through Celite, washed with methanol and purified by silica gel column (hexane/ethyl acetate, 2:1) to give 38.7 mg of title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | tetrakis(triphenylphosphine)palladium (0); In 1,4-dioxane; | EXAMPLE 28 2-(5-Cyclopropylcarbamoyl-2-methyl-phenylamino)-4-(4-fluoro-3-methyl-phenyl)-thiazole-5-carboxylic acid benzylamide A microwave reaction flask was charged with 4-bromo-2-(5-cyclopropylcarbamoyl-2-methyl-phenylamino)-thiazole-5-carboxylic acid benzylamide (10 mg, 0.02 mmol, 1.0 eq), 3-methyl-4-fluorophenylboronic acid (32 mg, 0.21 mmol, 10 eq), tetrakistriphenylphosphine palladium (5 mg, 0.004 mmol, 0.2 eq), 200 muL of dioxane, and 200 muL of saturated aqueous K2CO3. The mixture was heated with stirring in the microwave at 120 C. for 10 minutes. The layers were separated and dioxane layer was concentrated and purified by preparative HPLC. Fractions containing product were concentrated to provide the title compound as a white solid (7.5 mg, 71%). HPLC (4 minutes gradient) tR 2.61 min; MS m/z 515.24 [M+H]+; 1H NMR (DMSO-d6, 500 MHz) delta 0.53 (m, 2H), 0.66 (m, 2H), 2.16 (s, 3H), 2.29 (s, 3H), 2.82 (m, 1H), 4.29 (d, J=4.3, 2H), 7.05 (t, J=8.9, 1H), 7.20-7.30 (m, 6H), 7.44-7.51 (m, 3H), 8.30-8.36 (m, 3H), 9.72 (s, 1H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With potassium fluoride;tetrakis(triphenylphosphine) palladium(0); In water; acetonitrile; at 160℃; for 0.0833333h;Microwaves; | 4-Fluoro-3-methylphenylboric acid (4.62 g; 15 mmol) followed by KF solution (2M in water, 15 ml) and finally Pd(PPh3)4 (520 mg; 0.45 mmol; 3 mol %) were added under a nitrogen atmosphere to a solution of 6-bromoimidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester (4.04 g; 15 mmol) in acetonitrile (30 ml) in a Milestone 100 ml high-pressure vessel. The reaction vessel was rinsed with nitrogen, closed and irradiated in a microwave at 160 C. for 5 min. (DC control: n-hexane-ethyl acetate 1:1). Two batches of the same size were run in parallel and combined prior to processing. The precipitated product was filtered out and washed with diethyl ether. The black crystalline product was taken up in chloroform and filtered over celite. The clear filtrate was concentrated to small volume and crystallized out of diethyl ether. Yield: 4.5 g (50%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 4A 2-Chloro-6-(4-fluoro-3-methylphenyl)nicotinaldehyde The title compound is prepared and purified analogously to Example 3A. 200 mg (1.14 mmol) of 2,6-dichloronicotinaldehyde and 175 mg (1.14 mmol) of 4-fluoro-3-methylphenylboronic acid afford 100 mg (35% of theory) of the target compound. 1H NMR (400 MHz, DMSO-d6): delta=2.34 (s, 3H), 7.33 (t, 1H), 8.05 (ddd, 1H), 8.14 (dd, 1H), 8.19 (d, 1H), 8.30 (d, 1H), 10.29 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 3h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 4c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g, 1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 0.133 g of 5ca 95% yield |
95% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 3h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 5c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g,1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 6ca (0.133 g, 95%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 3h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 4c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g, 1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 0.133 g of 5ca 95% yield |
99% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 3h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 5c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g,1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 6ca (0.133 g, 95%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 2h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 4c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g, 1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 0.133 g of 5ca 95% yield |
95% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 2h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 5c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g,1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 6ca (0.133 g, 95%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With potassium fluoride; palladium diacetate; In PEG-400; ethanol; at 110℃; for 0.5h;Microwave irradiation; | General procedure: Chalcone 1a (50.0 mg, 0.151 mmol), phenylboronic acid (27.6 mg, 0.226 mmol), KF (26.2 mg, 0.453 mmol), Pd(OAc)2 (3.4 mg, 10 mol %), PEG-400 (3 mL), and ethanol (1mL) were placed in a glass tube and irradiated during 0.5 h in a CEM Discovery focused microwave oven at 110 oC.Then, the crude was filtered through a sintered glass plate funnel containing a pad of silica gel with ethyl acetate (25 mL). The organic phase was washed with water (2 x 10 mL) and brine (2 x 10mL).The product was purified by recrystallization from EtOH. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With potassium fluoride; palladium diacetate; In PEG-400; ethanol; at 110℃; for 0.75h;Microwave irradiation; | General procedure: Chalcone 1a (50.0 mg, 0.151 mmol), phenylboronic acid (27.6 mg, 0.226 mmol), KF (26.2 mg, 0.453 mmol), Pd(OAc)2 (3.4 mg, 10 mol %), PEG-400 (3 mL), and ethanol (1mL) were placed in a glass tube and irradiated during 0.5 h in a CEM Discovery focused microwave oven at 110 oC.Then, the crude was filtered through a sintered glass plate funnel containing a pad of silica gel with ethyl acetate (25 mL). The organic phase was washed with water (2 x 10 mL) and brine (2 x 10mL).The product was purified by recrystallization from EtOH. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;[1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); In 1,4-dioxane; water; at 90℃; for 1.5h; | Methyl 3-(5-(5-chloro-2-(((4-iodophenyl)amino)methyl)phenyl)picolinamido)propanoate (83 mg, 0.15 mmol), <strong>[139911-27-6](4-fluoro-3-methylphenyl)boronic acid</strong> (31 mg, 0.20 mmol), Pd(dppf)Cl2 (12 mg, 0.02 mmol), and K2CO3 (55 mg, 0.40 mmol) were dissolved in 1,4-dioxane (1.5 mL) and water (0.5 mL) and heated to 90 C. After 1.5 h the resulting mixture was diluted with DCM, dried (Na2SO4), concentrated, and purified via column chromatography to yield the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17 g | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; toluene; at 20℃; for 8h;Inert atmosphere; | 15.8 g of 2-bromopyridine was dissolved in 250 ml of toluene,Add 120 ml of water, under nitrogen protection,16 g of <strong>[139911-27-6]3-methyl-4-fluorobenzeneboronic acid</strong> and 42.5 g of sodium carbonate and 578 mg of Pd (PPh3) 4 were added and stirred at room temperature for 8 hours with stirring,The organic phase was separated and the aqueous phase was extracted with ethyl acetate,The organic phase was dried over anhydrous sodium sulfate, filtered, concentrated under reduced pressure,A 17 g colorless liquid was allowed to stand at room temperature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In 1,2-dimethoxyethane; water; at 130℃; for 0.1h;Microwave irradiation; Inert atmosphere; | General procedure: General procedure for the synthesis of compounds 4-39; 4-Iodoisatin 1 (50.0 mg, 0.183 mmol) and 3a (22.3 mg, 0.183 mmol) were dissolved in DME (3 mL) and H2O (0.6 mL) in a microwave vial under a nitrogen atmosphere. Pd(PPh3)4 (5 mmol %, 11 mg) and sodium bicarbonate (30.7 mg, 0.366 mmol) were added, and the reaction mixture was irradiated in a microwave apparatus at 130 C for 4-12 min. After the reaction mixture was cooled to ambient temperature, the product was concentrated, and the crude mixture was purified by silica gel column chromatography using petroleum ether/acetone (20/1 to 10/1) as eluent to give the title compound 4. 4-(4-Fluoro-3-methylphenyl)indoline-2,3-dione (19) Orange solid, 36.4 mg, 78% yield; mp: 243-244 C. H NMR (400 MHz, dmso) delta 11.13 (s, 1H), 7.59 (t, J = 8.0 Hz, 1H), 7.47 (d, J = 7.2 Hz, 1H), 7.40 (d, J = 5.2 Hz, 1H), 7.21 (t, J = 9.2 Hz, 1H), 7.00 (d, J = 7.6 Hz, 1H), 6.88 (d, J = 8.0 Hz, 1H), 2.28 (s, 3H). 13C NMR (100 MHz, dmso) delta 182.97, 162.19, 159.75, 159.02, 151.43, 140.53, 137.82, 132.36, 132.21, 128.42, 128.34, 124.20, 123.93, 123.76, 114.66, 114.44, 114.17, 111.05, 14.16. MS: m/z = 255.08 (M+). Anal. Calcd for (C15H10FNO2): C, 70.58; H, 3.95; N, 5.49. Found: C, 70.70; H, 3.68; N, 5.43. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; at 80℃; for 6h; | General procedure: To a solution of 2-bromo-3,4,5-trimethoxybenzaldehyde 16 (1 mmol) in 3 mL ethanol, appropriate aryl boronic acid (1.1 mmol), Pd(PPh3)4 (1 mol %) sodium carbonate (1.2 mmol, dissolve in a minimum amount of water) was added. The reaction mixture was heated at 80 C for 6 h. The solvent was removed by rotary evaporation and the product was extracted with ethyl acetate (3 × 10 mL), the organics were washed with water (2 × 10 mL), and dried over anhydrous sodium sulfate. The solvent was evaporated, and the residue was purified by column chromatography on silica gel, eluting with hexane/EtOAc mixture. |
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; at 80℃; for 6h; | General procedure: To a solution of 2-bromo-substituted benzaldehyde 8a,b (1mmol) in 3mL ethanol, appropriate aryl boronic acid (1.1mmol), Pd(PPh3)4 (1mol%) sodium carbonate (1.2mmol, dissolve in a minimum amount of water) was added. The reaction mixture was heated at 80C for 6h. The solvent was removed by rotary evaporation and the product was extracted with ethyl acetate (3×10mL), the organics were washed with water (2×10mL), and dried over anhydrous sodium sulfate. The solvent was evaporated, and the residue was purified by column chromatography on silica gel, eluting with hexane/EtOAc mixture. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 8h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 5c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g,1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 6ca (0.133 g, 95%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 4h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 5c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g,1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 6ca (0.133 g, 95%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 3h; | General procedure: A solution of 2-phenyl-5-methyl-7-chlorobenzo[b]furan 5c (0.100 g, 0.41 mmol), 3-carbomethoxyphenyl boronic acid (0.112 g, 0.62 mmol), Pd2(dba)3 (0.0075 g, 0.0082 mmol), SPhos (0.0067 g, 0.0164 mmol), and K3PO4 (0.261 g,1.23 mmol) in 1,4-dioxane (2 mL) was stirred at 100 C for 2 h. After cooling, the reaction mixture was dried under reduced pressure and the residue was purified by flash chromatography (SiO2, 50 g; n-hexane/ethyl acetate 90:10 v/v) to give 6ca (0.133 g, 95%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With bis(tri-t-butylphosphine)palladium(0); caesium carbonate; In 1,4-dioxane; water; at 50℃;Inert atmosphere; | Step 2: 4-(1-(2-(azetidin-1-yl)ethyl)-4-(4-fluoro-3-methylpheny^yl)piperidineA mixture of 4-[1 -(2-Azetidin-1 -yl-ethyl)-4-bromo-1 H-imidazol-2-yl]-piperidine-1 -carboxylic acid tert-butyl ester (8800.00 mg; 21 .29 mmol; 1 .00 eq.), 4-fluro-3-methylphenylboronic acid (3932.91 mg; 25.55 mmol; 1 .20 eq.) and Cs2C03 (13872.97 mg; 42.58 mmol; 2.00 eq.) in doxane (80 ml) and water (8 ml) was purged by argon for 10 min, then Bis(tri-t- butylphosphine)palladium(O) (435.20 mg; 0.85 mmol; 0.04 eq.) was added under argon flow and purged by argonfor 1 min. Theresulting mixture was stirred at 50C overnight. The reaction solution was diluted with ethyl acetate 250ml, washed with brinel OOml x 2. The organic layer was dried and concentrated to afford the crude product which is purified by biotage Ki-Sil column to yield 4-[1 -(2-azetidin-1 -yl-ethyl)-4-(4-fluoro-3-methyl- phenyl)-1 H-imidazol-2-yl]-piperidine-1 -carboxylic acid tert-butyl ester (9370.00 mg; 99% yield).To a solution of 4-[1 -(2-azetidin-1 -yl-ethyl)-4-(4-fluoro-3-methyl-phenyl)-1 H-imidazol-2-yl]- piperidine-1 -carboxylic acid tert-butyl ester in 55 ml of methanol, 4.0M HCI in dioxane (52.87 ml; 21 1 .49 mmol; 10.00 eq.) was added slowly, the reaction mixture was stirred at RT for 4hrs. LCMS showed the reaction was done. Off-white precipitate formed after 1 h stirring. The solid was collected by filtration and wahsed with ether 3 times to yield a white solid (8.78 g) as the pure title compound. The mother liquid was concentrated to dryness and added ether (30 ml.) and ~5 ml of methanol. The solid was collected by filtration and washed with ether 3 time to provide another 0,82 g of the title compound as off-white solid (total yield: 100%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With bis-tributylphosphine palladium(0); caesium carbonate; In 1,4-dioxane; water; at 70℃; for 5h;Sealed tube; | Step 4: 4-[4-(4-Fluorc-3-methylphenvl)- 1 -(2-hydroxy-ethyl)- 1 H-imidazol-2-yl]-piperidine- 1 - carboxylic acid tert-butyl esterA mixture o f4-[4-bromo-1 -(2-hydroxyethyl)-1 H-imidazol-2-yl]-piperidine-1 -carboxylic acid tert-butyl ester (1600.00 mg; 4.27 mmol; 1 .00 eq.), 3-fluoro-4-methyl phenyl boronic acid (855.55 mg; 5.56 mmol; 1 .30 eq.), palladium bis(tributylphosphine) (436.95 mg;0.85 mmol; 0.20 eq.) and Cesium carbonate (4178.60 mg; 12.82 mmol; 3.00 eq.) in 1 ,4-Dioxane (10.0 mL) and water (1 .50 mL) in the sealed vial was stirred at 70 0C for 5 hours. The crude was purified through flash chromtagraphy (EtOAc in Hexanes 30% to80%) to provide the title compound (1 .2 g, 70%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32 mg | With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In 1,4-dioxane; at 120℃;Inert atmosphere; | 7.10.01. 2-(3-(4-fluoro-3-methyl-phenyl)-5-phenyl-(1,2,4)triazol-1-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone 15 mg tetrakis(triphenylphosphine)palladium(0) was added to 100 mg 2-(3-bromo-5-phenyl-(1,2,4)triazol-1-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone, 500 muL 2 mol/L aqueous sodiumdicarbonate solution and 43 mg 4-fluoro-3-methylphenylboronic acid in 10 mL dioxane under nitrogen. The reaction was stirred over night at 120 C. The reaction was filltered and evaporated. The residue was purified by HPLC to give 32 mg of the desired product. Rt: 1.38 min (method B), (M+H)+: 458 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In 1,2-dimethoxyethane; water; at 110℃; for 0.0833333h;Inert atmosphere; Microwave irradiation; | General procedure: Aryl iodide 1 (152 mg, 0.5 mmol) and 2a (61 mg, 0.5 mmol) were dissolved in DME (3 mL) and H2O (0.6 mL) in a microwave vial under a nitrogen atmosphere. Pd(PPh3)4 (0.005 mmol, 5.78 mg) and sodium bicarbonate (84 mg, 1 mmol) were added, and the reaction mixture was irradiated in a microwave apparatus at 110 oC for 4-10 min. After the reaction mixture was cooled to ambient temperature, the product was concentrated, and the crude mixture was purified by silica gel column chromatography using petroleum ether/acetone (20/1 to 10/1) as eluent to give the title compound 3a (122 mg) in 96% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With tetrakis(triphenylphosphine) palladium(0); tetrabutylammomium bromide; sodium hydrogencarbonate; In water; toluene; at 120℃; for 0.1h;Inert atmosphere; Microwave irradiation; | General procedure: Aryl iodide 1 (160 mg, 0.5 mmol) and 2a (61 mg, 0.5 mmol) were dissolved in toluene (3 mL) and H2O (0.6 mL) in a microwave vial under a nitrogen atmosphere. Pd(PPh3)4 (0.01 mmol, 11.56 mg), sodium bicarbonate (84 mg, 1 mmol), and tetrabutyl ammonium bromide (80.5 mg, 0.25 mmol) were added, and then the reaction mixture was irradiated in a microwave apparatus at 120 C for 6-13 min. After the reaction mixture was cooled to ambient temperature, the reaction mixture was concentrated, and the crude residue was purified by silica gel column chromatography using petroleum ether/acetone (20/1 to 10/1) as eluent to give the title compound 3a (123 mg) in 91% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With [bis(acetoxy)iodo]benzene; triethylamine; 1,1'-carbonyldiimidazole; In dichloromethane; at 20℃; for 3h; | General procedure: To a mixture of benzoic acid (1 mmol), carbonyldiimidazole (1mmol), triethylamine, (5 mmol) and boronic acid (1 mmol) in dichlorormethane (5mL) were charged to PhI(OAc)2 (0.38g, 1.2 mmol). The reaction mixture was stirred at room temperature for 3h. After complete conversion, as indicated by TLC (9:1 Hexane:EtOAc), the reaction mixture was evaporated under reduced pressure and theresidue was purified by flash column chromatography on silica gel (2% ethylacetate inpetroleum ether) to give the product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 0.0833333h;Microwave irradiation; Inert atmosphere; | General procedure: 4-Iodo-1-methyl-1H-pyrazole 1 (101 mg, 0.5 mmol) and phenylboronic 2 (59 mg, 0.5 mmol) were dissolved in DME (3 mL) and H2O (1.2 mL) in a microwave vial under a nitrogen atmosphere. Pd(PPh3)4 (2 mmol%, 11.6 mg) and Cs2CO3 (407.3 mg, 1.25 mmol) were added, and the reaction mixture was irradiated in a microwave apparatus at 90 C for 5-12 min. After the reaction mixture was cooled to ambient temperature, the product was concentrated, and the crude mixture was purified by silica gel column chromatography using petroleum ether/acetone as eluent to give the title compound. |
Tags: 139911-27-6 synthesis path| 139911-27-6 SDS| 139911-27-6 COA| 139911-27-6 purity| 139911-27-6 application| 139911-27-6 NMR| 139911-27-6 COA| 139911-27-6 structure
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H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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