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CAS No. : | 839714-33-9 | MDL No. : | MFCD11098002 |
Formula : | C6H11BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RWQOGZHKBNANKP-UHFFFAOYSA-N |
M.W : | 153.98 | Pubchem ID : | 23139440 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.93 |
TPSA : | 58.28 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) : | -7.33 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.13 |
Log Po/w (WLOGP) : | -0.86 |
Log Po/w (MLOGP) : | -1.01 |
Log Po/w (SILICOS-IT) : | -1.77 |
Consensus Log Po/w : | -0.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.92 |
Solubility : | 18.6 mg/ml ; 0.121 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.64 |
Solubility : | 35.3 mg/ml ; 0.229 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.11 |
Solubility : | 120.0 mg/ml ; 0.78 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.16 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
58% | Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 2.5 h; Stage #2: With Triisopropyl borate In tetrahydrofuran at 20℃; for 0.75 h; Stage #3: With hydrogenchloride In tetrahydrofuran |
2-Isopropyl-2H-pyrazole-3-boronic acid: n-BuLi (17.46 g, 110 ml, 273 mM, in hexanes) was slowly added over 30 minutes at -78°C to a THF solution of 1-isopropyl-1H-pyrazole (25.0 g, 227 mmol). The reaction mixture was stirred at -78°C for 2 hours. A solution of cooled triisopropoxy boronate (170.0 g, 909 mmol) was added slowly via canula over 45 minutes. The reaction mixture was allowed to warm to room temperature and stirred overnight. The reaction mixture was adjusted to pH 6-7 with HCl (1M, 170 mL). The solvent was evaporated to dryness and the resulting residue was triturated with 1:1 ethylacetate:dichloromethane, the suspension filtered and the solvent was evaporated in vacuo to yield 2-isopropyl-2H-pyrazole-3-boronic acid as a colorless solid (20.0 g, 58percent). LCMS m/z (percent) = 154 M+H+, (100). 1H NMR (400 MHz, DMSO-d6) δ: 8.14 (s, 2H), 7.2 (s, 1H), 6.5 (s, 1H), 5.05 (m, 1H), 1.2 (d, J= 9.0 Hz, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | 2-Isopropyl-2H-pyrazole-3-boronic acid: n-BuLi (17.46 g, 110 ml, 273 mM, in hexanes) was slowly added over 30 minutes at -78C to a THF solution of <strong>[18952-87-9]1-isopropyl-1H-pyrazole</strong> (25.0 g, 227 mmol). The reaction mixture was stirred at -78C for 2 hours. A solution of cooled triisopropoxy boronate (170.0 g, 909 mmol) was added slowly via canula over 45 minutes. The reaction mixture was allowed to warm to room temperature and stirred overnight. The reaction mixture was adjusted to pH 6-7 with HCl (1M, 170 mL). The solvent was evaporated to dryness and the resulting residue was triturated with 1:1 ethylacetate:dichloromethane, the suspension filtered and the solvent was evaporated in vacuo to yield 2-isopropyl-2H-pyrazole-3-boronic acid as a colorless solid (20.0 g, 58%). LCMS m/z (%) = 154 M+H+, (100). 1H NMR (400 MHz, DMSO-d6) delta: 8.14 (s, 2H), 7.2 (s, 1H), 6.5 (s, 1H), 5.05 (m, 1H), 1.2 (d, J= 9.0 Hz, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In Dimethyl ether; at 80℃; for 16h; | 1-isopropyl-5-(2-methoxy-5-nitro-phenyl)-1H-pyrazole: To a mixture of trifluoro-methane sulfonic acid 2-methoxy-5-nitro-phenyl ester, (4.1g, 13.6 mmol; see Example 1.1, Step B for preparation), <strong>[839714-33-9]2-isopropyl-2H-pyrazole-3-boronic acid</strong> (5.2 g, 34.1 mmol), and anhydrous Cs2CO3 (17.7 g, 54.4 mmol) in DME under argon was added Pd (PPH3)4(0.79 g, 0.68 mmol) and the mixture was heated at 80C for 16 h. The reaction mixture was cooled, filtered through Celite and evaporated to dryness. The residue was taken up in ethyl acetate and the solution was washed with water. The organic layer was dried over MgS04 and evaporated to afford a crude product as a brown solid. The crude material was purified via Biotage silica chromatography (hexane/EtOAc, 3/1) to yield a colorless solid, 1-isopropyl-5-(2-methoxy-5-nitro-phenyl)-1H-pyrazole (1.88 g, 52%). LCMS m/z (%) = 261 M+H+ (100), 1H NMR (400 MHz, CDCl3) delta: 8.36 (dd, J1 = 9.09 Hz, J2 = 2.5 Hz, 1H), 8.18 (d, J= 8.18 Hz, 1H), 7.65 (s, 1H), 7.09 (d, J= 8.08 Hz, 1H), 6.25 (s, 1H), 4.16 (dd, J1 = 13. 14 Hz, J2 = 6.57 Hz, 1H), 3.95 (s, 3H), 1.45 (d, J= 6.82 Hz, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Step 2 1-Isopropyl-1H-pyrazole-5-boronic Acid To a solution of isopropylpyrazole (5.0 g, 45.5 mmol) in THF (100 mL) was added n-butyl lithium (31 mL, 50 mmol, 1.6 M in hexane) at -78 C. The mixture was kept stirring at the same temperature for 30 min. and was allowed to warm to 0 C. and stirred for another 30 min. Before adding tri-n-butyl borate (12.6 g, 55 mmol) as one portion, the reaction mixture was cooled to -78 C. After addition, the mixture was stirred at -78 C. for 1 h. and was allowed to warm to r.t. slowly and stirred overnight. The reaction mixture was quenched by saturated ammonium chloride. The organic phase was separated and the aqueous phase was extracted with ethyl ether (50 mL*2). The combined organic phase was dried over anhydrous sodium sulfate. Solvent was removed to afford <strong>[18952-87-9]1-isopropyl-1H-pyrazole</strong>-5-boronic acid as a viscous oil (5.7 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55.2% | With potassium acetate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 130℃; for 1h;Microwave heating; | Step 1 2'-Fluoro-5-(2-isopropyl-2H-perazol-3-yl)-4'-methyl-biphenyl-3-carboxylic Acid Methyl Ester To a microwave vessel was added 2'-fluoro-5-iodo-4'-methyl-biphenyl-3-carboxylic acid methyl ester (1.91 g, 5.4 mmol), <strong>[839714-33-9]2-isopropyl-2H-pyrazole-3-boronic acid</strong> (1.08 g, 7.02 mmol), KOAc (1.59 g, 16.2 mmol), Pd(PPh3)4 (0.187 g, 0.16 mmol), dimethylglycol (15 mL) and water (3 mL). The mixture was flushed with N2 before submitting to microwave heating at 130 C. for 1 hour. After cooling down to room temperature, the reaction mixture was extracted with EtOAc and the combined organic layers were washed with water, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by flash column to afford 2'-fluoro-5-(2-isopropyl-2H-pyrazol-3-yl)-4'-methyl-biphenyl-3-carboxylic acid methyl ester as a viscous oil (1.0 g, 55.2%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 4h;Inert atmosphere; | To a solution of 5-bromo-2-iodo-N-methyl-6-(N- methylmethylsulfonamido)benzofuran-3-carboxamide (50 mg, 0.12 mmol), (1-isopropyl-1H- pyrazol-5-yl)boronic acid (23 mg, 0.12 mmol) and Na2CO3 (22 mg, 0.25 mmol) in 1, 4-dioxane(0.5 mL) and water (0.05 mL) was added Pd (dppf)Cl2 (10 mg) under nitrogen. The mixture was heated at 100 C for 4 hour and filtered through the Celite pad. The filtrate was extracted with EtOAc, and then the combined organic phase was washed with brine, dried over Na2SO4 and concentrated in vacuo. The crude product was purified by the prep-TLC (PE: EA = 1: 1) to give5 -bromo-2-( 1 -isopropyl- 1 H-pyrazol-5-yl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide (25 mg, yield: 50%). ?H-NMR (CDC13, 400 MHz) 8.50 (s, 1H),7.66 (s, 1H), 7.64 (s, 1H), 6.58 (d, J= 2.0 Hz, 1H), 5.74 (d, J= 3.6 Hz, 1H), 4.45-4.52 (m, 1H),3.28 (s, 3H), 3.04 (s, 3H), 2.82 (d, J= 4.8 Hz, 3H), 1.51 (s, 6H). MS (M+H): 469 / 471. |
50% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 4h;Inert atmosphere; | To a solution of 5-bromo-2-iodo-N-methyl-6-(Nmethylmethylsulfonamido)benzofuran-3-carboxamide (50 mg, 0.12 mmol), (1-isopropyl-1Hpyrazol-5-yl)boronic acid (23 mg, 0.12 mmol) and Na2C03 (22 mg, 0.25 mmol) in 1, 4-dioxane (0.5 mL) and water (0.05 mL) was added Pd (dppf)Ch (10 mg) under nitrogen. The mixture washeated at 100 C for 4 hour and filtered through the Celite pad. The filtrate was extracted withEtOAc, and then the combined organic phase was washed with brine, dried over Na2S04 andconcentrated in vacuo. The crude product was purified by the prep-TLC (PE: EA = 1: 1) to give5 5-bromo-2-(1-isopropyl-1H-pyrazol-5-yl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide (25 mg, yield: 50%). 1H-NMR (CDCh, 400 MHz) 8 8.50 (s, 1H),7.66 (s, 1H), 7.64 (s, 1H), 6.58 (d, J = 2.0 Hz, 1H), 5.74 (d, J = 3.6 Hz, 1H), 4.45~4.52 (m, 1H),3.28 (s, 3H), 3.04 (s, 3H), 2.82 (d, J = 4.8 Hz, 3H), 1.51 (s, 6H). MS (M+Ht: 469 I 471. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 15h;Inert atmosphere; | Step 2: [0290] To a solution of 1-tert-butyl 4-ethyl 3-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1,4(2H)-dicarboxylate (1.49 g, 3.7 mmol) and <strong>[839714-33-9](1-isopropyl-1H-pyrazol-5-yl)boronic acid</strong> (0.57 g, 3.7 mmol) in dioxane (10 mL) was added Pd(dppf)Cl2 (0.27 g, 0.37 mmol) and a solution of sodium carbonate (1.18 g, 11.10) in water (3 ml), the mixture was degassed with N2 for 5 min, and was heated at 100 C. for 15 h, after cooling to room temperature the mixture was diluted with EtOAc and washed with Sat. NaHCO3 and brine, organic layer was combined, dried and concentrated to give crude product, which was purified by column chromatography (Hexanes/EtOAc=3:1) to give desired product 830 mg (62%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 12h;Inert atmosphere; | Step 1. To a 500-mL flask containing the pyrazole boronate (9.0 g, 38.1 mmol), 2-chloropyridine (5.47 g, 38.1 mmol), Pd(dppf)Cl2 ([1,1-bis(diphenylphosphino)ferrocene]dichloropalladium) (1.39 g, 1.91 mmol, 5% mol), and sodium bicarbonate (9.61 g, 114.4 mmol, 3 equiv) was added 100 mL of dioxane and 30 mL of water. The mixture was heated under nitrogen at 100 C. for 12 hrs. Then solvents were removed on a rotavap at 40 C. undervacum. The resulting brown residue was suspended in 20% EtOAc/DCM (60 mL), filtered through a pad of silica gel (15 g); washed with 20% EtOAc/DCM (4*20 mL). The combined filtrate were concentrated to afford a brown oil (13 g). The residue was dissolved 10% EtOAc/hexanes (20 mL) and loaded on a Biotage 100 g snap SiO2 column and eluted with 0-50% EtOAc. (2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methanol was obtained as a light brown oil (3.32 g, 40%). MS (ESI) m/z 218 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; at 110℃; for 1h;Inert atmosphere; | A suspension of 100 mg (0.19 mmol) of 2-[(3R)-3-methylmorpholin-4-yl]-8-[1-(tetrahydro-2H- pyran-2-yl)-1H-pyrazol-5-yl]-1,7-naphthyridin-4-yl trifluoromethanesulfonate, 58 mg (0.38 mmol)<strong>[839714-33-9](1-isopropyl-1H-pyrazol-5-yl)boronic acid</strong>, 15 mg (0.019 mmol) of [1,1?- bis(diphenylphosphino)ferrocene]dichloropalladium(II) complex with dichloromethane (1:1, Pd(dppf)C12) and 247 mg (0.76 mmol) of ceasium carbonate in 2.0 ml of dioxane was degased with argon. Under argon, the reaction mixture was stirred at 110C for 60 minutes. After cooling the reaction mixture was diluted with saturated aqueous sodium chloride solution and extracted withethyl acetate (2x). The combinded organic phases were filtered using a Whatman filter and then concentrated to give the crude product that was used without further purification in the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; at 105℃; for 16h;Sealed tube; | General procedure: The title compound, off-white solid (107 mg, 99 %), MS (ISP) m/z = 431.2 [(M+H)+], mp 173 C, was prepared in accordance with the general method of example 1 from 2-bromo-N-tert- butyl-6-[4-(trifluoromethyl)-phenyl]-pyridine-4-carboxamide (intermediate 3) (100 mg, 0.25 mmol) and commercially available (l-isopropyl-lH-pyrazol-5-yl)-boronic acid (50.0 mg, 325 mupiiotaomicron). In a tube a mixture of 2-bromo-N-tert-butyl-6-(4-chlorophenyl)-pyridine-4-carboxamide(intermediate 2) (91.9 mg, 0.25 mmol), commercially available l-methyl-5-(4,4,5,5-tetra-methyl- l,3,2-dioxaborolan-2-yl)-lH-pyrazole (67.6 mg, 325 mupiiotaomicron), 1 ,2-dimethoxyethane (1.7 ml) and 2M sodium carbonate solution (416 mu, 833 mupiiotaomicron) was purged with argon in an ultrasonic bath during 5 min, triphenylphosphine (13.1 mg, 50 mupiiotaomicron) and palladium(II)acetate (5.61 mg, 25 mupiiotaomicron) were added, the tube was sealed and the reaction mixture was allowed to stir for 16 h at 105 C. The crude reaction mixture was purified by flash chromatography on silica gel[heptane/ethyl acetate (10 - 60 )] and subsequent crystallization (dichloromethane/heptane) to yield the title compound (49 mg, 53 %) as a light yellow solid, MS (ISP) m/z = 369.2 [(M+H)+], mp 184 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
350 mg | With potassium phosphate; chloro(2-dicyclohexylphosphino-2?,6?-dimethoxy-1,1?-biphenyl)(2?-amino-1,1?-biphenyl-2-yl) palladium(II); In 1,4-dioxane; water; at 115℃; for 0.5h;Microwave irradiation; | Step 3: 7-(5-(4-fluoro-2-(1-isopropyl-1H-pyrazol-5-yl)phenoxy)pyrimidin-4-yl)-2,7-diaza spiro[4.4]nonan-3-one (0737) (0738) To solution of 7-(5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl)-2,7- diazaspiro[4.4]nonan-3-one (850 mg, 2.09 mmmol) in dioxane:H2O (15 mL, 1:1) was added <strong>[839714-33-9](1-isopropyl-1H-pyrazol-5-yl)boronic acid</strong> (385 mg, 2.51 mmol), Sphos (0739) Pallacycle-gen 2 (75 mg, 0.105 mmol) and K3PO4 (1.34 g, 6.27 mmol). The mixture was heated at 115 C for 30 min in a microwave. The mixture was then concentrated and diluted with EtOAc (30 mL) and washed with brine (50 mL × 2). The organic layers were concentrated and the residue was purified by ISCO column chromatography on silica gel (from 100% DCM to 10% MeOH in DCM) to afford a brown solid. This solid was purified by basic preparative RP-HPLC method D to afford 7-(5-(4-fluoro-2-(1- isopropyl-1H-pyrazol-5-yl)phenoxy)pyrimidin-4-yl)-2,7-diazaspiro[4.4]nonan-3-one as a white solid. Yield: 350 mg. LCMS Method C: Rt = 0.629 min; (M+H)+ = 437.2.1H NMR (CDCl3): delta 8.40 (s, 1H), 7.82 (s, 1H), 7.57 (s, 1H), 7.05-7.15 (m, 2H), 6.81 (dd, J = 9.2 4.4 Hz, 1H), 6.17 (d, J = 2.0 Hz, 1H), 5.74 (s, 1H), 4.30-4.41 (m, 1H), 3.80-3.85 (m, 1H), 3.71 (d, J = 11.2 Hz, 1H), 3.50-3.65 (m, 2H), 3.30-3.43 (m, 2H), 2.15-2.25 (m, 1H), 2.00- 2.10 (m, 2H), 1.75-1.85 (m, 1H), 143 (d, J = 6.8 Hz, 3H), 1.47 (d, J = 6.8 Hz, 3H).19F NMR (CDCl3): delta -119.08. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42.3% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; at 90℃; for 18h;Inert atmosphere; | To a solution of Example 25a (1.63 g, 8.63 mmol) in dioxin (63 mL) was added (1-isopropyl- lH-pyrazol-5-yl)boronicacid (Example lb, 2.0 g, 2.94 mmol), 2N Na2C03 (21.6 mL, 43.15 mmol), Pd(dppf)Cl2 (315 mg, 0.43 mmol) under N2 protection and then heated to 90C for 18hrs. After cooled to room temperature, the solvent was removed under reduced pressure, the residue was extracted with EtOAc (20 mL*2) and combined the organic phase, washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give the crude and further purified by silica chromatography to give the desired product (Example 25b, 800 mg, yield 42.3%) as yellow oil. LCMS [M+1]+=220.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,4-dioxane; water; at 85℃; | To a solution of <strong>[41103-17-7]ethyl 4-chloropyrimidine-5-carboxylate</strong> (2.0 g, 10 mmol) in Dioxane (20 mL) wasadded(l-isopropyl-lH-pyrazol-5-yl)boronicacid(2.4g, 16mmol)andPd2(dpa)3 (0.4 g, 0.5 mmol), K3P04 (5.3 g, 25 mmol), H20 (2 mL) the mixture was stirred at 85C for 3hrs. The reaction mixture was then cooled down, The reaction was quenched by adding 50 mL water and extracted with EtO Ac (100 mL) twice, the organic phase was combined, washed with brine, dried over Na2S04, and concentrated under vacuum to give the desired product (Example 52a, 2 g, yield 71%) as yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,4-dioxane; water; at 90℃; for 9h;Inert atmosphere; Alkaline conditions; | To a solution of Example 46b (800 mg, 4.2 mmol, leq) in dioxane/water (8.4 mL/lmL) was added Example lb (972 mg, 6.3 mmol, 1.5 eq), K3P04 (2.2 g, 10.5 mmol, 2.5 eq), Pd2(dba)3 (192 mg, 0.21 mmol, 0.05 eq) and 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (99.9 mg, 0.21 mmol, 0.05 eq) under N2 protection and then heated to 90C for 9hrs. After cooled to room temperature, the solvent was removed under reduced pressure, the residue was extracted with EtOAc (20 mL*2) and combined the organic phase, washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give the crude product which was further purified by silica chromatography to give the product (Example 46c, 400 mg, yield 35%) as yellow oil. LCMS [M+1]+ 219. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,4-dioxane; water; at 90℃; for 9.0h;Alkaline conditions; Inert atmosphere; | To a solution of Example 58a (500 mg, 2.7 mmol) in dioxane/water (20 mL/2 mL) was added Example lb (614 mg, 4mmol), K3P04 (1.4 g, 6.6 mmol), Pd2(dba)3 (121 mg, 0.1 mmol) and 2- dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (63 mg, O. lmmol) under N2 protection and then heated to 90 C for 9hrs. After cooled to room temperature, the solvent was removed under reduced pressure, the residue was extracted with EtOAc (20 mL*2) and combinedthe organic phase, washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give the crudeproduct which was further purified by silica chromatography to give the desired product (Example 58b, 200 mg, yield 35%) as yellow oil. LCMS [M+1]+=218. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; In 1,4-dioxane; water; at 45℃; for 2h;Inert atmosphere; | To a mixture of Example 59b (900 mg, 5 mmol), Example lb (800 mg, 5 mmol), (dppf)PdCl2 (0.7 g, 1 mmol) and K3P04 (1.3 g, 6 mmol) in dioxane (10 mL) was heated to 45 C for 2hrs under N2 protection. After the reaction, the reaction solution was diluted with EtOAc (20 mL), washed with brine, dried with Na2S04. Then removed the solvent under reduced pressure and purified by silica chromatography to give the desired product (Example 59c, 100 mg, yield 8%) as light brown solid. LCMS [M+1]+=253. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 90℃; for 18h;Inert atmosphere; | Example 60c (19.2 g 0.088 mol), Na2C03 (18.7 g, 0.18 mol), Example lb (16.3 g 0.11 mol) and Pd(dppf)Cl2(1.0 g) was added to a solution of Dioxane (400 mL) and water (20 mL), the suspension was stirred at 90C under N2 for 18hrs. The residue was extracted with EtOAc (200 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product (Example 60d, 2.2 g, yield 10%) as a yellow oil.LCMS [M+H]+= 248 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 90℃; for 2h;Inert atmosphere; | A mixture of Example 61c (4.83 g, 20.0 mmol), Example lb (4.0 g, 26.0 mmol), sodium carbonate (4.5 g, 42 mmol) and Pd(dppf)Cl2 (0.5 g, 0.7 mmol) was stirred in 1,4-dioxane (70 mL) and water (10 mL) at 90C for 2 hrs under N2. The solvent was then removed; the residue was extracted with EtOAc (100 mL) and H20 twice.The organic layer was dried over Na2S04 and concentrated.The residue was further purified by flash column chromatography (PE:EA=4: 1) to give yellow oil (Example 6 Id, crude yield 18 %). LCMS [M+1]+ 316.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81.6% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 90 - 100℃;Inert atmosphere; | To a solution of Example 63b (219 mg, 1.0 mmol) in dioxane (7.5 mL) was added Example lb (231 mg, 1.5 mmol), 2N Na2C03 (2.5 mL, 5.0 mmol), Pd(dppf)Cl2(37 mg, 0.005 mmol) under N2 and then heated to 90C for 5hrs. After cooled to room temperature, the solvent was removed under reduced pressure, the residue was extracted with EtOAc (20 mL) and combined the organic phase, washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give the crude product which was further purified by flash column chromatography (PE:EA=3: 1) to give the Example 63c (200 mg, yield 81.6%) as a yellow solid. LCMS [M+1]+ =249.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; at 110℃;Inert atmosphere; | To a solution of Example 64a (3.34 g, 14.15 mmol), Example lb (3.27 g, 21.22 mmol) and Na2C03 solution (26 mL, 2.0 M) in DME:EtOH=l : 1, 160 mL) was added Pd(PPh3)4 (3.27 g, 2.83 mmol) at room temperature under N2. The reaction mixture was heated to 110C and stirred overnight under N2. TLC showed the starting material was consumed completely and desired the product was detected. The reaction mixture was filtered and the filter cake was washed with EtO Ac and the filtrates were concentrated. The residue was purified by flash column chromatography (PE: EtOAc=3: 1) to afford the Example 64b (3.7 g, yield 95%) as yellow solid. LCMS [M+H]+=326.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With tris-(dibenzylideneacetone)dipalladium(0); sodium carbonate; XPhos; In 1,4-dioxane; water; at 105℃; for 1h;Inert atmosphere; | To a solution of Example 65a (426 mg, 2.2 mmol) in Dioxane (10 mL) and water (1 mL) was added Example lb (507 mg, 3.3 mmol) and Na2C03 (467 mg 4.4 mmol) Pd2(dba)3 (50 mg), X-phos (50 mg) under N2. The mixture was then heated to 105C for lhr. The residue was extracted with EtOAc (50 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product Example 65b (270 mg, yield 55%) as yellow oil. LCMS [M+1]+=224.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With tris-(dibenzylideneacetone)dipalladium(0); sodium carbonate; XPhos; In 1,4-dioxane; water; at 105℃; for 1h; | To a solution of Example 66b (350 mg, 1.6 mmol) was dissolved in Dioxane (5 mL) and water (0.5 mL) was added Example lb (366 mg, 2.4 mmol) and Na2C03 (336 mg, 3.2 mmol) Pd2(dba)3 (30 mg), x-phos (30 mg), and then heated to 105C for lhrs. TLC (PE:EA=10: 1) showed reaction completed. The residue was extracted with EtOAc (50 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product Example 66c (450 mg, yield 100%) as yellow oil. LCMS [M+1]+=250.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77.6% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 90 - 100℃;Inert atmosphere; | To a solution of Example 69e (1.47 g, 7.82 mmol) in dioxane (30 mL) was added Example lb (2.0 g, 11.73 mmol), 2N Na2CO3 (10 mL, 20 mmol), Pd(dppf)Cl2 (285 mg, 0.391 mmol) under N2 and then heated to 90C for 5hrs. After cooled to room temperature, the solvent was removed under reduced pressure, the residue was extracted with EtOAc (20 mL*2) and combined the organic phase, washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure. The residue was then further purified by flash column chromatography (PE:EA=2: l)to give the Example 69f (1.32 g, yield77.6%) as yellow solid. NMR (400 MHz, Chloroform- ) delta 9.82 (s, 1H), 7.67 (s, 1H), 7.58 (d, J= 1.9 Hz, 1H), 6.37 (d, J= 1.9 Hz, 1H), 5.06 (p, J= 6.6 Hz, 1H), 4.00 (s, 3H), 1.50 (d, J= 6.6 Hz, 6H).LC-LCMS [M+1]+ 219.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8.8% | With tris-(dibenzylideneacetone)dipalladium(0); sodium carbonate; XPhos; In 1,4-dioxane; water; at 105℃;Inert atmosphere; | To a solution of Example 70c (180 mg, 0.87 mmol), Example lb (205 mg, 1.31 mmol) and Na2C03 (185 mg, 1.75 mmol) in dioxane/H20 (10/1, 11 mL) was added Pd2(dba)3 (18 mg, 0.08 mmol)and x-phos (18 mg, 0.08 mmol) at room temperature under N2. The reaction mixture was heated to 105C and stirred overnight under N2. TLCshowed the starting material was consumed completely. The reaction mixture was concentrated and purified by flash column chromatography to afford Example 70d (230 mg, 8.8% yield) as yellow oil. LCMS [M+H]+=280.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,4-dioxane; water; at 90℃; for 2h;Alkaline conditions; | To a solution of Example 74b ( 154 mg, 0.9625 mmol) in dioxane/water (8 mL/1 mL) was added Example lb (222 mg, 1.442 mmol), K3P04 (530 g, 2.5 mmol), Pd2(dba)3 (15 mg) and 2- dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (15 mg,) under N2 protection and then heated to 90 C for 2hrs. After cooled to room temperature, the solvent was removed under reduced pressure; the residue was extracted with EtOAc (20 mL*2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product (Example 74c, 50 mg, yield 30%) as yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 105℃; for 2h;Inert atmosphere; | To a solution of Example 75b (1.3 g, 8.0 mmol) was dissolved in Dioxane (40 mL) and water (1 mL) was added Example lb (1.8 g, 12 mmol) and Na2C03 (1.78 g, 16 mmol) Pd (dppf)Cl2 (100 mg), and then heated to 105C under N2 for 2h. The reaction mixture was cooled to r.t., filtered, and the filtrate was concentrated and purified by flash column chromatography to give the desired product (Example 75c, 700 mg, yield 37 %) as yellow solid. LCMS [M+1]+= 238 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,4-dioxane; water; at 90℃; for 2h;Alkaline conditions; Inert atmosphere; | To a solution of Example la (30 g, 0.159 mol, 1 eq.) in dioxane/water (300 mL/30 mL) was added Example lb (30 g, 1.2 mol, 1.5 eq.), K3PO4 (101 g, 0.477 mol, 2.5 eq), Pd2(dba)3 (3.0 g) and 2- dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (3 g) under N2 protection and then heated to 90C for 2hrs. After cooled to room temperature, the solvent was removed under reduced pressure; The residue was extracted with EtOAc (200 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product (Example lc, 30 g, yield 88%) as yellow oil. MS [M+1]+ =218. |
Tags: 839714-33-9 synthesis path| 839714-33-9 SDS| 839714-33-9 COA| 839714-33-9 purity| 839714-33-9 application| 839714-33-9 NMR| 839714-33-9 COA| 839714-33-9 structure
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