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CAS No. : | 42260-39-9 | MDL No. : | MFCD04114163 |
Formula : | C11H8ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MROTUXXYBNRZSG-UHFFFAOYSA-N |
M.W : | 189.64 | Pubchem ID : | 2762842 |
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 : | 54.68 |
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) : | -5.01 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 3.44 |
Log Po/w (WLOGP) : | 3.4 |
Log Po/w (MLOGP) : | 2.68 |
Log Po/w (SILICOS-IT) : | 3.67 |
Consensus Log Po/w : | 3.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.8 |
Solubility : | 0.0301 mg/ml ; 0.000158 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.39 |
Solubility : | 0.077 mg/ml ; 0.000406 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.16 |
Solubility : | 0.00131 mg/ml ; 0.00000692 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
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 |
---|---|---|
48% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In toluene; at 80℃; for 24h;Inert atmosphere; | General procedure: 2-bromo-6-chloropyridine (21.2 g, 0.11 mol)Phenylboronic acid (12.2 g, 0.10 mol)Palladium tetrakis triphenylphosphine 0.5g,Add to 1000ML reaction flask, add toluene 400ML,Aqueous sodium carbonate solution (2N, 150 mL) was treated with nitrogen and the oil bath was reacted at 80 ° C for 24 hours.Post-treatment: cooling, static 30 minutes to remove the liquid, keep the organic layer, spin dry toluene, solid plus dichloromethane dissolved, column separation, PE: DCM = 1: 1 column, was A-1 (9.6g, Y = 51percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trimethylsilyl bromide; In propiononitrile; at 150℃; for 0.166667h;Microwave; | 1B. 4-Phenyl-pyridine-2-carbaldehyde: To a clear, colorless solution of lA (0.850 g, 4.5 mmol) in propionitrile (4.5 mmol) was added trimethylsilyl bromide (2.95 mL, 22.4 mmol). The resulting orange suspension was microwaved in a sealed tube at 150 °C for 10 min. The reaction was cooled to rt and poured into 1.0 N NaOH containing ice. The aqueous layer was extracted with diethyl ether (2x). The combined organic layers were washed with sat. NaHC03, brine, dried over Na2S04, filtered and concentrated to give 1.07 g of 2-bromo-4-phenyl pyridine as an off-white solid. MS 233.9 (M+H) + and 235.9 (M+2+H)+. [00337] To a cooled (-78 °C) clear, slightly yellow solution of 2-bromo-4- phenyl-pyridine (0.500 g, 2.14 mmol) in THF (8.6 mL) was added dropwise 2.5 M n-BuLi in hexane (0.86 mL, 2.14 mmol). The resulting red solution was stirred at-78 °C for 1h, then 1-formylpiperidine (0.48 mL, 4.28 mmol) was added dropwise. The reaction was allowed to warm to 0 °C over 1h and then stirred at 0 °C for 1h. The reaction was quenched with 1.0 N HCl. The reaction was extracted with ethyl acetate. The combined organic layers were washed with sat. NaHC03, brine, dried over Na2S04, filtered, and concentrated to give 0.555 gas a golden oil. Column chromatography (40 g silica gel; gradient elution; 0-40percent ethyl acetate/hexane) provided 1B (0.194 g, 49percent) as a yellow solid. 1H-NMR (400 MHz, CDCI3) No.: 10.16 (s, 1H), 8.84 (d, J = 5.3 Hz, 1H), 8.21 (d, J = 1.3 Hz, 1H), 7.75 (dd, J = 5.3, 1.8 Hz, 1H), 7.71-7.69 (m, 2H), 7.55-7.48 (m, 3H). MS 184.1 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium carbonate;dichloro[di-tert-butyl(chloro)phosphine]palladium(II) dimer; In methanol; for 3.00833h; | Example 1; 4-Aminomethyl-cyclohexanecarboxylic acid [2-phenyl-1-(4-phenyl-pyridin-2-yl)- ethyl] -amide, bistrifluoroacetic acid salt; [00335] lA. 2-Chloro-4-phenylpyridine: A flask was charged with 2-chloro- 4-iodo pyridine (2.5g, 10.4 mmol), phenylboronic acid (1.33 g, 10.96 mmol) , K2C03 (4.54 g, 32.88 mmol), PXPd2 (0.186 g, 0.261 mmol), and methanol (34.8 mL). Argon was blown through flask for 30 sec. The dark brown suspension was stirred for 3 h and then filtered, washing with methanol. The filtrate was concentrated to give 2.15 g as a brown solid. Column chromatography (120g silica gel column; gradient elution; 0-35% ethyl acetate/hexane) afforded lA (1.79 g, 90%) as a yellow solid. iH-NMR (400 MHz, CDCI3) 8: 8.43 (d, J = 5.3 Hz, 1H), 7.61 (dd, J = 8.2, 1.5 Hz, 2H), 7.54 (d, J = 2.2 Hz, 1H), 7.52-7.47 (m, 3H), 7.43 (dd, J = 5.1, 1.5 Hz, 1H). ¹3C-NMR (125 MHz, CDC13) No.: 152.2, 151.5, 149.9, 136.8, 129.6,129.2, 127.0, 122.0,120.4. MS 190.0 (M+H) + and 192.0 (M+2+H)+. |
84% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In tetrahydrofuran; water; for 2h;Inert atmosphere; Reflux; | To a mixture of 1 (57.36 g, 0.24 mol) in THF/H2O (400 mL/100 mL) were added phenylboric acid (24.2 g, 0.2 mol) and K2CO3 (82.8 g, 0.6 mol). PdCl2(dppf) (2 g) was then added after being charged with N2 three times. The resulting mixture was refluxed for 2 hrs, cooled, and partitioned between a.q. NH4C1 and EtOAc. The aqueous layer was washed with EtOAc. The combined organic layers were washed with water, brine and dried over Na2 S O4. The solvent was removed in vacuo and the residue was purified by silica gel column (PE:EA=10: 1) to afford 32 g of 2 (yield 84%). |
82% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water;Inert atmosphere; Reflux; | A mixture of 2-chloro-4-iodopyridine (20.0 g, 82 mmol), phenylboronicacid (10.2 g, 82 mmol), Pd(Ph3P)4 (2.84 g 2.46 mmol), sodium carbonate (26.0 g, 246 mmol), DME (600 mL) andwater (150 mL) was degassed with nitrogen and then refluxed overnight. The reaction was concentrated and the extractedwith ethyl acetate. The ethyl acetate layer was dried on Na2SO4 and then vacuum distilled to give 2-chloro-4-phenylpyridine(2.79 g, 12.7 mmol, 82 % yield). |
51% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; for 12h;Inert atmosphere; Reflux; | To a 1 L three-necked flask were added 2-chloro-4-iodopyridine (50 g, 208.8 mmol), phenyl boronic acid (28 g, 229.7 mmol), Pd(PPh3)4 (12 g, 10.4 mmol), potassium carbonate (86 g, 626 mmol), toluene (500 mL) and water (200 mL), and then the resulting reaction mixture was heated to reflux for 12 h under N2 protection. Then the reaction solution was cooled to room temperature, separated, the organic phase was collected, the water phase was extracted with EA for several times, and the organic phase was combined, dried with MgSO4 and evaporated to dryness, purified via silica gel column chromatography, eluting with EA:PE=1:50 (v:v), to afford intermediate 1 (20 g, 51% yield) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; at 300 - 350℃; for 0.05h; | Step c: Preparation of 2-{4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine In a test tube, 0.38 g (2.0 mmol) of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>, 0.6 g (2.0 mmol) of 4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butylamine and a spatula tipful of 4-dimethylaminopyridine are heated to approximately 300-350° C. for 3 minutes. The mixture is diluted with ethyl acetate and chromatographed on silica gel (eluent: dichloromethane/ethanol 90/10). After concentration of the elution fractions, the product crystallises. After comminution in diethyl oxide, filtration and drying, 80 mg of 2-{4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine are obtained in the form of a white solid. Melting point: 120° C. (tube) 1H NMR (CDCl3): 8.1 (doublet, 1H); 7.65 to 7.55 (unresolved peaks, 2H); 7.5 to 7.25 (unresolved peaks, 4H); 7.2 to 7.0 (unresolved peaks, 3H); 6.8 (doublet, 1H); 6.55 (singlet, 1H); 4.8 (wide triplet, 1H); 3.35 (multiplet, 2H); 3.35 to 3.15 (unresolved peaks, 4H); 2.7 to 2.55 (unresolved peaks, 4H); 2.45 (triplet, 2H); 1.85 to 1.65 (unresolved peaks, 4H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 5 - 20℃; | Step a: Preparation of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>-1-oxide 10.73 g (62.2 mmol) of meta-chloroperbenzoic acid are added in portions to a solution of 3.3 g (17.4 mmol) of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> in 35 mL of dichloromethane cooled to 5° C. The suspension is stirred overnight at ambient temperature. The reaction medium is diluted with 150 mL of ethyl acetate and washed successively with water, with a saturated aqueous sodium metabisulfite solution, with a saturated aqueous sodium carbonate solution and with water. The organic phase is then dried over magnesium sulfate, filtered and concentrated. The solid residue is stirred with an acetonitrile/diisopropyl oxide mixture, filtered and dried under a vacuum. Yield: 51percent Melting point: 152° C. 1H NMR (CDCl3): 8.4 (doublet, 1H, J=6.7 Hz); 7.7 (d, 1H, J=2.5 Hz); 7.65 to 7.35 (unresolved peaks, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4% | With dmap; for 0.0666667h;Microwave irradiation; | Step c: Preparation of 2-{4-[4-(2,3-fluorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine In a test tube, 0.19 g (2.0 mmol) of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>, 0.3 g (1.0 mmol) of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butylamine and a spatula tipful of 4-dimethylaminopyridine are heated for 4 minutes in a microwave oven. The mixture is diluted with ethyl acetate and chromatographed on silica gel (eluent: ethyl acetate/ethanol). After concentration of the elution fractions, 20 mg (4percent) of 2-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine are obtained in the form of a yellowish viscous oil. 1H NMR (CDCl3): 8.15 (doublet, 1H); 7.65 to 7.5 (unresolved peaks, 2H); 7.5 to 7.35 (unresolved peaks, 3H); 7.2 to 7.05 (unresolved peaks, 2H); 6.9 (multiplet, 1H); 6.75 (multiplet, 1H); 6.55 (singlet, 1H); 4.9 (wide singlet, 1H); 3.4 (triplet, 2H); 3.2 to 3.0 (unresolved peaks, 4H); 2.8 to 2.5 (unresolved peaks, 4H); 2.5 (triplet, 2H); 1.8 to 1.6 (unresolved peaks, 4H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); DavePhos; In 1,4-dioxane; at 100℃; for 3h; | N-[(S)-2-(4-Amino-phenyl)-1 -{(R)-3-[1 -(3-isopropyl-phenyl)-cyclopropyl]-2-oxo-oxazolidin-5- yl}-ethyl]-acetamide (100 mg, 0.237 mmol), <strong>[42260-39-9]2-chloro-4-phenyl-pyridine</strong> (63 mg, 0.33 mmol), Pd2(dba)3 (1 1 mg, 0.012 mmol), 2-dicyclohexylphosphino-2'-(N,N-dimethylamino)-biphenyl (9.3 mg, 0.24 mmol) and sodium tert-butoxide (35 mg, 0.36 mmol) are dissolved in dry dioxane (2.0 ml). The reaction mixture is heated to 100 °C for 3 h, then cooled to RT and filtered over a bed of Celite. The filter cake is washed with EtOAc, and the combined filtrates are washed with brine, dried over Na2SO4, filtered and concentrated. The residue is purified on silica to give the title compound [HPLC Rt8 = 4.08 min; ESIMS [M-H]+ = 575]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With triethylamine;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; at 70℃; under 30003.0 Torr; | To a solution of 2 (2 g, 0.01 mol) in MeOH (100 mL) were added TEA (5.33 g, 0.05 mol) andPdCl2(dppf) (0.5 g). The reaction mixture was stirred overnight at 70 °C under 4 MPa CO. The suspension was filtered through a pad of celite and washed with MeOH. The combined filtrates were concentrated in vacuo. Purification on silica gel (PE: E A=I 0: 1) afforded 1.5 g of 3 (yield71percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium phosphate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 80℃; | To a solution 3 (prepared above) in 800 ml of dioxane were added K3PO4 (118 g, 0.561 mol), 2 chloro-4-phenylpyridine (35.5 g, 0.187 mol), and Pd(dppf)Cl2 (6 g, 5.6 mmol). The suspension was stirred at 80 0C overnight, filtered, and concentrated in vacuo. Purification on silica gel afforded 4 as a yellow solid (30 g, 64percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃;Inert atmosphere; | General procedure (0.5-3.0 mmol scale) for the preparation of compounds 2a-t: A thick-glass, screw-capped pressure tube (50 mL) was charged with a suspension of the starting imidazoline (1.0 equiv), heteroaryl halide (1.1 equiv) and Cs2CO3 (1.0-3.0 equiv, an additional equivalent per salt component of the reactants) in toluene (3 mL/mmol). Pd(OAc)2 (0.02 equiv) and BINAP (0.4 equiv) were weighed out into a vial, suspended in toluene (2 mL/mmol) and shaken in a 100 °C oil bath for 2 min. The resulting clear, purple catalyst solution was added in one portion to the vigorously stirred reaction mixture. The tube was filled with argon, capped, and stirred at 100 °C for 16-20 h. The mixture was cooled, and partitioned between EtOAc and H2O. The organic layer was separated, dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The resulting crude material was purified by column chromatography on silica gel using an appropriate gradient of acetone in hexane (or MeOH in CH2Cl2) as eluent to provide the target product 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃;Inert atmosphere; | General procedure (0.5-3.0 mmol scale) for the preparation of compounds 2a-t: A thick-glass, screw-capped pressure tube (50 mL) was charged with a suspension of the starting imidazoline (1.0 equiv), heteroaryl halide (1.1 equiv) and Cs2CO3 (1.0-3.0 equiv, an additional equivalent per salt component of the reactants) in toluene (3 mL/mmol). Pd(OAc)2 (0.02 equiv) and BINAP (0.4 equiv) were weighed out into a vial, suspended in toluene (2 mL/mmol) and shaken in a 100 °C oil bath for 2 min. The resulting clear, purple catalyst solution was added in one portion to the vigorously stirred reaction mixture. The tube was filled with argon, capped, and stirred at 100 °C for 16-20 h. The mixture was cooled, and partitioned between EtOAc and H2O. The organic layer was separated, dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The resulting crude material was purified by column chromatography on silica gel using an appropriate gradient of acetone in hexane (or MeOH in CH2Cl2) as eluent to provide the target product 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos; In water; ethyl acetate; toluene;Inert atmosphere; Reflux; | 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzofuro[2,3-b]pyridine (5.96 g, 19.28 mmol), <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> (4.39 g, 23.13 mmol),tris(dibenzylideneacetone)palladium(0) (0.353 g, 0.386 mmol) and 2-Dicyclohexylphosphino-2?,6?-dimethoxybiphenyl (.8g, 1.951 mmol) were charged into a 500 mL 2-neck flask. Potassium phosphate tribasic (12.26 g, 57.8 mmol) was thendissolved in 45 mL of water. This solution was charged into the reaction mixture. The reaction mixture was degassedwith nitrogen then was heated to reflux overnight. The reaction mixture was cooled to room temperature. The toluenelayer was separated and was dried over magnesium sulfate. These organics were filtered and concentrated undervacuum. The crude product was passed through a silica gel column using 70-99percent toluene/ heptanes followed by 5-15percentethyl acetate/ toluene. Some of the impure product fractions were columned on silica gel using 5-15percent ethyl acetate/DCM. All the clean product fractions were combined yielding 2-methyl-8-(4-phenylpyridin-2-yl)benzofuro[2,3-b]pyridine(5.3 g, 15.76 mmol, 82 percent yield). |
78% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In water; toluene;Inert atmosphere; Reflux; | A mixture of 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzofuro[2,3-b]pyridine (4.34 g, 14.03 mmol), <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> (2.66 g,14.03 mmol), Pd2(dba)3 (0.257 g 0.281 mmol), dicyclohexyl(2?,6?-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine (0.582 g,1.42 mmol), potassium phosphate (8.93 g, 42.1 mmol), toluene (180 mL) and water (28 mL) was degassed with nitrogenand then refluxed overnight. The mixture was concentrated and extracted with ethyl acetate. The ethyl acetate layerwas dried on Na2SO4 and then further purified by column chromatography using ethyl acetate in hexanes to give 2-methyl-8-(4-phenylpyridin-2-yl)benzofuro[2,3-b]pyridine (3.66 g, 10.88 mmol, 78 percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With potassium phosphate; palladium diacetate; triphenylphosphine; In N,N-dimethyl-formamide; at 90℃; for 1h;Inert atmosphere; Schlenk technique; | General procedure: An oven dried Schlenk tube was purged with nitrogen and charged with 3-iodopyridine (0.875 mmol, 179.3 mg), BiPh3 (0.25 mmol, 110 mg), K3PO4 (1.5 mmol, 318 mg), Pd(OAc)2 (0.025 mmol, 5.6 mg), PPh3 (0.1 mmol, 26.2 mg) followed by dry DMF (3 mL) under nitrogen atmosphere. The reaction mixture was stirred in an oil bath at 90°C for 1h. It was brought to rt, treated with water (10mL), and extracted with ethyl acetate (2×20 mL). The organic extract was treated with brine, dried over anhydrous MgSO4, and concentrated using rotary evaporator under the reduced pressure. The crude was subjected to silica gel column chromatography (5percent EtOAc/Hexane) to obtain 3-phenylpyridine (1.1) as colorless oil (115 mg, 98percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With tris-(dibenzylideneacetone)dipalladium(0); johnphos; sodium t-butanolate; In toluene; at 95 - 105℃; for 24h;Inert atmosphere; | 2'-(lH-pyi-azol-l-yl)-9H-2,9'-bicarbazole 7 (398 mg, 1.0 mmol, 1.0 eq), <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> (228 mg, 1.2 mmol, 1.2 eq), Pd2(dba)3 (18 mg, 0.02 mmol, 0.02 eq), JohnPhos (24 mg, 0.8 mmol, 0.8 eq) and uONa (154 mg, 1.6 mmol, 1.6 eq) were added to a dry pressure Schlenk tube equipped with a magnetic stir bar. The tube was then evacuated and backfilled with nitrogen. The evacuation and backfill procedure was repeated twice, and then dry toluene (4 mL) was added under nitrogen. The tube was sealed and the mixture was stirred in an oil bath at a temperature of 95-105 °C for 1 day. Then the mixture was cooled to ambient temperature. The solvent was removed under reduced pressure and the residue was purified through column chromatography on silica gel using hexane and ethyl acetate (10: 1-5: 1-3: 1) as eluent to obtain the desired product, 9-(4-phenylpyridin-2-yl)-2'-(lH-pyrazol-l-yl)-9H-2,9'-bicarbazole Ligand NINPh, as a white solid (431 mg in 78percent yield). H NM (DMSO-cfe, 400 MHz): delta 6.50 (t, J= 1.2 Hz, 1H), 7.13 (t, J= 8.0 Hz, 1H), 7.41-7.46 (m, 5H), 7.51 (d, J= 8.0 Hz, 1H), 7.57 (t, J = 8.0 Hz, 1H), 7.61 (dd, J= 8.4, 0.8 Hz, 1H), 7.68 (t, J= 0.8 Hz, 1H), 7.76 (d, J= 5.2 Hz, 1H), 7.81 (dd, J= 8.4, 1.2 Hz, 1H), 7.87-7.88 (m, 2H), 7.91 (d, J= 1.6 Hz, 1H), 7.96 (d, J= 8.4 Hz, 1H), 8.08 (s, 1H), 8.21 (s, IH), 8.27 (d, J= 8.0 Hz, IH), 8.35 (d, J= 8.4 Hz, IH), 8.40 (d, J= 7.6 Hz, IH), 8.58 (d, J = 5.6 Hz, IH), 8.59 (s, IH), 8.70 (d, J = 5.6 Hz, IH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tris-(dibenzylideneacetone)dipalladium(0); johnphos; sodium t-butanolate; In toluene; at 95 - 105℃; for 48h;Inert atmosphere; Sealed tube; | Synthesis of 2-(3-(4-phenyl-lH-pyrazol-l-yl)phenoxy)-9-(4-phenylpyridin-2-yl)-9H-carbazole platinum complex PtON6Ph: 2-(3-(4-phenyl-lH-pyrazol-l-yl)phenoxy)-9H-carbazole 9 (201 mg, 0.5 mmol, 1.0 eq), <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> (114 mg, 0.6 mmol, 1.2 eq), Pd2(dba)3 (9 mg, 0.02 mmol, 0.02 eq), JohnPhos (12 mg, 0.8 mmol, 0.8 eq) and uONa (77 mg, 1.6 mmol, 1.6 eq) were added to a dry pressure Schlenk tube equipped with a magnetic stir bar. The tube was then evacuated and backfilled with nitrogen. The evacuation and backfill procedure was repeated twice, then dry toluene (2 mL) was added under nitrogen. The tube was sealed and the mixture was stirred in an oil bath at a temperature of 95-105 °C for 2 days. Then the mixture was cooled to ambient temperature. The solvent was removed under reduced pressure and the residue was purified through column chromatography on silica gel using hexane and ethyl acetate as eluent to obtain the product as a sticky liquid (209 mg) as a mixture of the starting material, 2-(3-(4-phenyl-lH-pyrazol-l-yl)phenoxy)-9H-carbazole 9, and the desired product, which was used directly for the next step. The sticky liquid (200 mg), K^PtC (183 mg, 0.44 mmol), "Bu4NBr (13 mg, 0.04 mmol,) and acetic acid (24 mL) were added to a dry pressure tube equipped with a magnetic stir bar. The mixture was bubbled with nitrogen for 30 minutes and then the tube was sealed. The mixture was stirred at room temperature for 18 hours. Then the mixture was heated to 110-120 °C in an oil bath and stirred at that temperature for another 3 days. The mixture was then cooled to ambient temperature and water (25 mL) was added. After stirring at room temperature for 5 minutes, the precipitate was filtered off and washed with water three times. Then the solid was dried in air under reduced pressure. The collected solid was purified through column chromatography on silica gel using hexane and dichloromethane (2:3) as eluent to obtain the desired product, 2-(3-(4-phenyl-lH-pyrazol-l-yl)phenoxy)-9-(4-phenylpyridin-2-yl)-9H-carbazole platinum complex PtON6Ph, as a yellow solid (127 mg, 34percent total yield for the two steps). FIG. 2 shows an emisison spectrum of PtON6Ph in CH2C12 at room temperature. lH NMR (DMSO-J6, 400 MHz): delta 7.02 (d, J= 8.0 Hz, 1H), 7.24 (d, J= 8.4 Hz, 1H), 7.29 (t, J= 8.0 Hz, 1H), 7.37 (t, J= 7.2 Hz, 1H), 7.44 (t, J = 7.2 Hz, 1H), 7.49-7.64 (m, 7H), 7.80 (dd, J= 6.4, 1.6 Hz, 1H), 7.91-7.97 (m, 5H), 8.19 (d, J = 7.6 Hz, 1H), 8.26 (d, J = 8.0 Hz, 1H), 8.44 (d, J = 2.0 Hz, 1H), 8.72 (s, 1H) 9.40 (d, J = 6.4 Hz, 1H), 9.44 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen iodide; sodium iodide; In water; butanone; for 17h;Reflux; Inert atmosphere; | 4-Phenyl-2-chloropyridine (40 g), sodium iodide (177 g), and methyl ethyl ketone (MEK) (350 mL) solution wereintroduced in this order, and nitrogen bubbling was conducted for 20 minutes. Thereto was added 57percent aqueous hydrogeniodide solution (47.3 g). This mixture was heated with refluxing for 17 hours. After the reaction mixture was returned toroom temperature, water was added thereto and the resultant mixture was extracted with methylene chloride. The organiclayer was washed with saturated aqueous sodium chloride solution and dried with MgSO4, and the solvent was distilledoff under reduced pressure. The residue was purified by silica gel column chromatography to obtain intermediate 11(50.8 g), which had a purity of 88percent. Incidentally, the <strong>[42260-39-9]4-phenyl-2-chloropyridine</strong> was synthesized with reference to themethod described in International Publication WO 2010/094242. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; water; at 100 - 105℃; for 16h;Inert atmosphere; | To a three-necked flask equipped with a magnetic stir bar was added 2-(4,4,5,5-tetramethyl- 1 ,3,2-dioxaborolan-2-yl)- 9H-carbazole (682 mg, 2.32 mmol, 1.1 eq), 2-chloro-4-phe- nylpyridine (400 mg, 2.11 mmol, 1.0 eq), Pd2(dba)3 (21 mg, 0.023 mmol, 0.01 eq), PCy3 (14 mg, 0.05 1 mmol, 0.024 eq) and K3P04 (761 mg, 3.59 mmol, 1.7 eq). Then the flask was evacuated and back-filled with nitrogen, and the evacuation and back-fill procedure was repeated twice. Then solvent dioxane (8 mE) and water (3.8 mE) were added under the protection of nitrogen. The mixture was stirred in an oil bath at a temperature of 100-105° C. for 16 hours. Then the mix-ture was cooled to ambient temperature and diluted with ethyl acetate. The organic layer was separated and dried over sodium sulfate, and filtered, the filtrate was concentrated under reduced pressure and the residue was purified through column chromatography on silica gel using hexane and ethyl acetate (5:1-3:1-2:1) as an eluent to obtain the desired product, 2-(4-phenylpyridin-2-yl)-9H-carbazole, as a brown solid (675 mg in 99percent yield). ?H NMR (DMSO-d5, 400 MHz): oe 7.20 (t, J=7.6 Hz, 1H), 7.41-7.45 (m, 1H), 7.51-7.61 (m, 4H),7.68 (dd, J=4.8, 1.2 Hz, 1H), 7.96-7.98 (m, 2H), 8.05 (dd,J=7.6, 1.6Hz, 1H), 8.18 (d, J=7.6 Hz, 1H), 8.24 (d, J=8.0 Hz, 1H), 8.31 (s, 1H), 8.35 (d, J=0.4 Hz, 1H), 8.77 (d, J=5.2 Hz, 1H), 11.37 (s, 1H). |
99% | With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; water; at 100 - 105℃; for 16h;Inert atmosphere; | 10255] Synthesis of 2-(4-phenylpyridin-2-yl)-9H-carba- zole E-NH-3Ph: To a three-necked flask equipped with a magnetic stir bar was added 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (682 mg, 2.32 mmol, 1.1 eq), 2-chioro-4-phenylpyridine (400 mg, 2.11 mmol, 1.0 eq), Pd2(dba)3 (21 mg, 0.023 mmol, 0.01 eq), PCy3 (14 mg, 0.051 mmol, 0.024 eq) and K3P04 (761 mg, 3.59 mmol, 1.7 eq). Then the flask was evacuated and backfilled with nitrogen. The evacuation and back fill procedure was repeated for another two cycles. Then dioxane (8 mE) and water (3.8 mE) were added under nitrogen. The mixture was stirred in an oil bath at a temperature of 100-105° C. for 16 hours. Then the mixture was cooled to ambient temperature and diluted with ethyl acetate. The organic layer was separated and dried over sodium sulfate, filtered, and concentrated under reduced pressure. The resulting residue was purified through column chromatography on silica gel using hexane and ethyl acetate (5:1-3:1-2:1) as eluent to obtain the desired product 2-(4-phenylpyridin-2-yl)-9H-carbazole as a brown solid 675 mg in 99percent yield. ?H NMR (DMSO-d5, 400 MHz): oe 7.20 (t, J=7.6 Hz, 1H), 7.41-7.45 (m, 1H), 7.51-7. 61 (m, 4H), 7.68 (dd, J=4.8, 1.2 Hz, 1H), 7.96-7.98 (m, 2H),8.05 (dd, J=7.6, 1.6 Hz, 1H), 8.18 (d, J=7.6 Hz, 1H), 8.24 (d, J=8.0 Hz, 1H), 8.31 (s, 1H), 8.35 (d, J=0.4 Hz, 1H), 8.77 (d, J=5.2 Hz, 1H), 11.37 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99.7% | With tris-(dibenzylideneacetone)dipalladium(0); johnphos; sodium t-butanolate; In 1,4-dioxane; toluene; at 95 - 105℃; for 48h;Schlenk technique; Inert atmosphere; Sealed tube; | To a dry pressure Schlenk tube equipped with a magnetic stir bar was added 2?-(pyridin-2-yl)-9H-2,9?-bicarbazole (409 mg, 1.0 mmol, 1.0 eq), 2-chioro-4-phenylpyridine (228 mg, 1.2 mmol, 1.2 eq), Pd2(dba)3 (36 mg, 0.04 mmol, 0.04 eq), JohnPhos (48 mg, 0.16 mmol, 0.16 eq) and BuONa (154mg, 1.6 mmol, 1.6 eq). Then the tube was evacuated and back- filled with nitrogen, the evacuation and back-fill procedure was repeated twice. Then dry solvent toluene (4 mE) and dioxane (4 mE) were added under the protection of nitrogen. The tube was sealed and the mixture was stirred in an oil bath at a temperature of 95-105° C. for 2 days. Then the mixture was cooled to ambient temperature. The solvent was removed under reduced pressure and the residue was purified through column chromatography on silica gel using hexane and ethyl acetate (10:1-5:1-3:1) as an eluent to obtain the desired product, 9-(4-phenylpyridin-2-yl)-2?-(pyridin-2-yl)-9H-2,9?-bi- carbazole EigandN3NPh, as a brown solid (561 mg in 99.7percent yield). ?H NMR (DMSO-d5, 400 MHz): oe 7.29-7.34 (m, 2H), 7.41-7.48 (m, 5H), 7.53-7.60 (m, 2H), 7.64 (dd, J=8.0, 1.2Hz, 1H), 7.76 (d, J=4.8 Hz, 1H), 7.82-7.88 (m, 3H), 7.97 (d, J=8.0 Hz, 1H), 8.05 (d, J=8.4 Hz, 1H), 8.10 (s, 1H), 8.19 (s, 1H), 8.26 (s, 1H), 8.30 (d, J=7.6 Hz, 1H), 8.36 (d, J=8.4 Hz, 1H),8.42 (d, J=8.0 Hz, 1H), 8.59-8.61 (m, 2H), 8.70 (d, J=5.6 Hz,1H). ?3C NMR (DMSO-d5, 100 MHz): oe 107.61, 109.87,110.25, 111.57, 116.34, 118.65, 119.76, 119.97, 120.25,120.35, 120.77, 120.81, 120.88, 121.48, 122.05, 122.39,122.42, 123.07, 123.13, 123.38, 126.70, 126.98, 127.09,129.16, 129.66, 134.83, 136.48, 136.74, 137.22, 139.79,139.80, 141.25, 141.50, 149.46, 150.17, 150.40, 151.30,156.16. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With methanol; magnesium; at 20℃; | General procedure: The aryl halide was dissolved in 5mL of methanol per mmol of (hetero)arylhalide, magnesium (5 equiv.) added and the mixture was stirred at room temperature. After completion of the reaction (between 6-12h), the reaction mixture was poured into water, acidified with dilute HCl, and extracted with ethyl acetate. The organic phase was dried over MgSO4 and concentrated under reduced pressure. The product was purified if necessary by column chromatography on silica gel. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With sodium sulfite; In water; for 0.416667h;Sonication; Green chemistry; | In a 50 mL round bottom flask, 1.89 g of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>, 2.10 g of 4-methylbenzenesulfonyl chloride, 1.51 g of sodium sulfite, and 15 ml of water were added in that order.Ultrasonic reaction in a 30 W/100 KHz ultrasonic reactor for 25 minutes.The crude product of 4-phenyl-2-(4-methylbenzenesulfonyl)pyridine was filtered, and the crude product was washed with 95percent ethanol to give the corresponding pure product 2.93 g, yield 95percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; for 12h;Reflux; Inert atmosphere; | To a 500 mL three-necked flask were added intermediate 1 (8 g, 42.3 mmol), 9,9-dimethylfluorene-2-boronic acid pinacol ester (14.7 g, 46.5 mmol), Pd(PPh3)4 (2.4 g, 2.1 mmol), potassium carbonate (17.5 g, 126 mmol), toluene (200 mL) and water (70 mL), and then the resulting reaction mixture was heated to reflux for 12 h under N2 protection. The reaction solution was cooled to room temperature after the finish of the reaction monitored by TLC, separated, the organic phase was collected, the water phase was extracted with EA for several times, and the organic phase was combined, dried with MgSO4 and evaporated to dryness, purified via silica gel column chromatography, eluting with EA:PE=1:50 (v:v), to afford intermediate 2 (4 g, 27% yield) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; potassium carbonate; In water; toluene; at 20℃;Inert atmosphere; Reflux; | To a 250 mL round bottom flask were added intermediate 1 (4.4 g, 23 mmol), intermediate 7 (6.6 g, 19 mmol), 17 Pd(OAc)2 (213 mg, 0.95 mmol), Sphos (780 mg, 1.9 mmol), 18 potassium carbonate (3.9 g, 28.5 mmol), 19 toluene (60 mL) and 20 water (20 mL), and then the resulting mixture was bubbled with 14 N2 for 5 min. Then the reaction was heated to reflux overnight under the protection of N2. The reaction mixture was cooled to room temperature after the finish monitored by TLC, and water and EA were added. The reaction was extracted, and the organic phase was combined, dried over MgSO4, evaporated to dryness, and purified via silica gel column chromatography, eluting with DCM:PE=2:1 (v:v), to afford intermediate 8 (3.2 g, 45% yield) as a white powder |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With [(2-di-tert-butylphosphino-2?,4?,6?-triisopropyl-1, 1?-biphenyl)-2-(2?-amino-1,1?-biphenyl)] palladium(II) methanesulfonate; sodium t-butanolate; In tetrahydrofuran; at 100℃; for 5h; | To a mixture of (S)-tert-butyl 2-amino-4-(((S)-2-fluoro-3-methoxypropyl) (4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl) butyl)amino) butanoate (150 mg, 331 mumol) and <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> (52 mg, 276 mumol) in t-AmOH (3 mL) was added 2.0M t-BuONa in THF (276 muL, 552 mumol) and t-BuXPhos Pd G3 (22 mg, 28 mumol) and the resulting mixture was heated to 100 C. for 5 h, cooled to rt, and then concentrated in vacuo to give the title compound that was used without further purification. LCMS (ESI+): m/z=606.3 (M+H)+. Note: The t-butyl ester was prepared in an analgous manner to Compound 213. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10.7% | With dicyclohexyl [(2',4',6'-triisopropyl-3-isopropoxy-1-1'-biphenyl)2-yl]phosphine; EPhos Pd G4; caesium carbonate; In 1,4-dioxane; at 90℃; for 3h;Inert atmosphere; | 1H-pyrrolo[3,2-b]pyridin-3-amine dihydrochloride (200 mg, 0.98 mmol, 1.0 equiv) was dissolved in dioxane (10 mL). <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> (185 mg, 0.98 mmol, 1.0 equiv), Ephos (52 mg, 0.098 mmol, 0.1 equiv) and Cs2CO3 (1.6 g, 4.9 mmol, 5.0 equiv) were added. The flask was evacuated and flushed three times with nitrogen, then Ephos Pd G4 (90 mg, 0.098 mmol, 0.1 equiv) was added immediately. Then the system was evacuated and flushed three times with nitrogen again. Upon stirring 3 hours at 90C under N2 and cooling to ambient temperature, the resulting solution was diluted with MeOH (20 mL) and filtered through celite. After evaporation of the resulting filtrate under vacuum, the residue was pre-purified by silica-gel column with DCM/MeOH(10:1). Then the crude product was further purified by Prep-HPLC with following conditions: Column: XBridge Shield RP18 OBD Column, 30*150mm,5um ; Mobile Phase A:Water(10MMOL/L NH4HCO3), Mobile Phase B:ACN; Flow rate:60 mL/min; Gradient:35 B to 54 B in 7 min; 254 nm; RT1:5.97. N-(4-phenylpyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-amine (30 mg, 10.7%) was isolated as a white solid. |
Tags: 42260-39-9 synthesis path| 42260-39-9 SDS| 42260-39-9 COA| 42260-39-9 purity| 42260-39-9 application| 42260-39-9 NMR| 42260-39-9 COA| 42260-39-9 structure
[ 81167-60-4 ]
4-(tert-Butyl)-2-chloropyridine
Similarity: 0.87
[ 81167-60-4 ]
4-(tert-Butyl)-2-chloropyridine
Similarity: 0.87
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H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
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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