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CAS No. : | 70315-68-3 | MDL No. : | MFCD06410881 |
Formula : | C7H4BrN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JUKJZBGTZKOXPG-UHFFFAOYSA-N |
M.W : | 242.03 | Pubchem ID : | 640613 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.62 |
TPSA : | 74.5 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 0.98 |
Log Po/w (XLOGP3) : | 2.41 |
Log Po/w (WLOGP) : | 2.23 |
Log Po/w (MLOGP) : | 1.87 |
Log Po/w (SILICOS-IT) : | 0.51 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.12 mg/ml ; 0.000495 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.62 |
Solubility : | 0.0585 mg/ml ; 0.000242 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.15 |
Solubility : | 0.171 mg/ml ; 0.000708 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 116A 3-bromo-6-nitro-1H-indazole A mixture of NaOH (2.0 g, 50 mmol) in H2O (60 mL) was added 6-nitroindazole (2.0 g, 12 mmol) and the suspension heated until a red solution formed. The mixture was placed in an ice-water bath for 15 minutes after which pyridinium tribromide (4.7 g, 15 mmol) in MeOH (15 mL) was added. The mixture was stirred at 0 C. for 5 hours after which the pH was adjusted to 7 with diluted HCl. The mixture was extracted with ethyl acetate, and the combined organic layer washed with H2O and concentrated under reduced pressure. The residue was purified by flash chromatography to provide the title compound. 1H NMR (300 MHz, DMSO-d6) delta ppm 7.84 (m, 1H), 8.02 (m, 1H), 8.50 (m, 1H), 14.16 (s, 1H); MS (DCI/NH3) m/z 243[M+H]+. | ||
Example 116; 2-[4-(benzyloxy)phenyl]-N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)-1H-indazol-6-yl]acetamide; Example 116A; 3-bromo-6-nitro-1H-indazole; A mixture of NaOH (2.0 g, 50 mmol) in H2O (60 mL) was added 6-nitroindazole (2.0 g, 12 mmol) and the suspension heated until a red solution formed. The mixture was placed in an ice-water bath for 15 minutes after which pyridinium tribromide (4.7 g, 15 mmol) in MeOH (15 mL) was added. The mixture was stirred at 0 C. for 5 hours after which the pH was adjusted to 7 with diluted HCl. The mixture was extracted with ethyl acetate, and the combined organic layer washed with H2O and concentrated under reduced pressure. The residue was purified by flash chromatography to provide the title compound. 1H NMR (300 MHz, DMSO-d6) delta ppm 7.84 (m, 1H), 8.02 (m, 1H), 8.50 (m, 1H), 14.16 (s, 1H); MS (DCI/NH3) m/z 243[M+H]+. | ||
With N-Bromosuccinimide; In DMF (N,N-dimethyl-formamide); at 20℃; for 1h; | To a solution of 5.0 g of 6-nitro-1H-indazole in 50 ml dimethylformamide was added 5.73 g of N-bromosuccinimide at room temperature, and the mixture was stirred at the same temperature for 1 hour. After removing the solvent by distillation, the residue was added with 250 ml of ethyl acetate. The mixture was sequentially washed with half-saturated aqueous sodium hydrogencarbonate solution, water and brine, and dried over anhydrous magnesium sulfate. After filtrating the organic layer through a silica gel pat, the solvent was evaporated and the resulting crystals were suspended in toluene, to give 6.59 g of the title compound as light brown crystals.1H-NMR (400 MHz, DMSO-D6) d 7.84 (1H, d, J = 8.8 Hz), 8.01 (1H, dd, J = 2.0, 8.8 Hz) , 8.50 (1H, d, J = 2.0 Hz). |
With bromine; sodium hydroxide; In tetrahydrofuran; at 20℃; | A mixture of 6-nitro-lH- indazole (H-l) (5 g, 30 mmol) and NaOH (2 M, 20 ml) in 20 ml THF, Br2 (9.5 g, 60 mmol) dissolved in NaOH (2 M, 100 ml) was added, the mixture was stirred at RT for 1 night. The solvent was evaporated, The precipitated solid was filtered, washed with water (30 ml) and n- hexane (50 ml), dried to afford an off white solid H-2. LCMS (ESI): calc'd for C7H4BrN302 [M+H] +: 242 found: 242. | |
With bromine; sodium hydroxide; In tetrahydrofuran; water; at 20℃; | A mixture of 6-nitro-1H- indazole (H-i) (5 g, 30 mmol) and NaOH (2 M, 20 ml) in 20 ml THF was made, Br2 (9.5 g, 60 mmol) dissolved in NaOH (2 M, 100 ml) was added, and the mixture was stirred at room temperature for 1 night. The solvent was evaporated, and the precipitated solid was filtered, washed with water (30 ml) and n-hexane (50 ml), and dried to afford an off-white solid H-2. LCMS (ESI): calc?d for C7H4BrN3O2 [M+H] : 242 found: 242. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 2h; | General procedure: 1H-Indazole-5-carbonitrile (90 mg, 0.62 mmol) was dissolved in dry DMF (1 mL) and N-bromosuccinimide (134 mg, 0.75 mmol) was added at room temperature and stirred at this temperature for 2 hours. After removal of the solvent under vacuum, the residue was treated with ethyl acetate, washed successively with saturated aqueous solution of sodium hydrogen carbonate, water and brine. The organic extracts were dried over anhydrous sodium sulphate and the solvent was removed under vacuum to afford the title compound (128 mg, 93%). LRMS (m/z): 222/224 (Br). |
78.7% | With N-Bromosuccinimide; In acetonitrile; for 0.5h;Reflux; | General procedure: Compound 8 (0.500g, 3.07mmol), NBS (0.600g, 3.37mmol), dissolved in acetonitrile and heated to reflux for 30min, then the solvent rotary evaporated to dryness, added ethyl acetate (25mL), washed with water (50 mL) twice, the organic phase was separated and washed successively with 10% sodium thiosulfate solution, water (50mL), saturated brine, then the organic phase was separated, dried over anhydrous sodium sulfate, filtered, and the solvent was spin-dried to give the title compound. Using this method the synthesis of 10d-10e. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
tetrakis(triphenylphosphine) palladium(0); In 1-methyl-pyrrolidin-2-one; at 180℃; for 2h; | To a solution of 1.0 g of <strong>[70315-68-3]3-bromo-6-nitro-1H-indazole</strong> in 10 ml N-methylpyrrolidone were added 2.0 g of (3-fluorophenyl)tri-n-butyltin, and 480 mg of tetrakis(triphenylphosphine)palladium(0), and the mixture was stirred at 180C for 2 hours. To the reaction mixture was added 60 ml of ethyl acetate. The mixture was sequentially washed with water (x2) and brine, dried over anhydrous magnesium sulfate and the solvent was evaporated. The crude product was purified and separated by silica gel column chromatography (ethyl acetate:toluene = 1:49), to give 302 mg of the title compound as orange crystals.1H-NMR (400 MHz, DMSO-D6) d 7.30 (1H, td, J = 8.8, 2.8 Hz), 7.61 (1H, td, J = 8.8, 6.4 Hz), 7.79 (1H, dd, J = 8.8, 1.6 Hz), 7.89 (1H, d, J = 7. 2 Hz), 8.02 (1H, dd, J = 8.8, 2.0 Hz), 8.36 (1H, d, J = 8.8 Hz), 8.52 (1H, d, J = 2.0 Hz), 14.08 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 50℃; for 6.5h; | EXAMPLE 116B 3-bromo-6-nitro-1-(2-pyrrolidin-1-yl-ethyl)-1H-indazole A mixture of 3-bromo-6-nitro1H-indazole (1.0 g, 4.1 mmol) and potassium carbonate (2.9 g 21 mmol) in DMF (20 mL) was stirred for 30 minutes after which 1-(2-chloro-ethyl)-pyrrolidine (1.8 g, 10 mmol) was added. The mixture was heated to 50 C. for 6 hours, cooled to room temperature and filtered through a plug of silica gel which was rinsed with triethylamine/ethyl acetate (1/4). The filtrate was concentrated under reduced pressure and purified by flash chromatography (silica gel, triethylamine/ethyl acetate 1/30) to provide the title compound (900 mg, 64%). 1H NMR (300 MHz, DMSO-d6) ppm 1.61 (m, 4H), 2.47 (m, 4H), 2.90 (t, 2H, J=6.44), 4.69 (t, J=6.44, 2H), 7.82 (n, 1H), 8.02 (m, 1H), 8.86 (m, 1H); MS (DCI/NH3) m/z 339 [M+H]+. |
64% | Example 116B; 3-bromo-6-nitro-1-(2-pyrrolidin-1-yl-ethyl)-1H-indazole; A mixture of <strong>[70315-68-3]3-bromo-6-nitro-1H-indazole</strong> (1.0 g, 4.1 mmol) and potassium carbonate (2.9 g 21 mmol) in DMF (20 mL) was stirred for 30 minutes after which 1-(2-chloro-ethyl)-pyrrolidine (1.8 g, 10 mmol) was added. The mixture was heated to 50 C. for 6 hours, cooled to room temperature and filtered through a plug of silica gel which was rinsed with triethylamine/ethyl acetate (1/4). The filtrate was concentrated under reduced pressure and purified by flash chromatography (silica gel, triethylamine/ethyl acetate 1/30) to provide the title compound (900 mg, 64%). 1H NMR (300 MHz, DMSO-d6) ppm 1.61 (m, 4H), 2.47 (m, 4H), 2.90 (t, 2H, J=6.44), 4.69 (t, J=6.44, 2H), 7.82 (m, 1H), 8.02 (m, 1H), 8.86 (m, 1H); MS (DCI/NH3) m/z 339 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; triethylamine; In dichloromethane; at 20℃; | To a 250 mL round-bottomed flask, was added 3-bromo- 6-nitro-lH-indazole (H-2) (9.4 g, 38.7 mmol), (2-chloro-6-(trifluoromethyl) benzoyl chloride) (10.3g, 42.6mmol), DMAP (472 mg, 3.87 mmol) and CH2C12 (lOOmL), after stirring at RT for 3 minutes, TEA (11.2 mL, 77 mmol) was added slowly. The reaction mixture is stirred at RT for overnight. LC-MS showed no starting materials remained. Then the mixture was poured to 30 mL water, the lower (organic) and upper (aqueous) phases are separated. The aqueous phase is extracted twice with 50 ml CH2C12. The combined organic phases are washed successively with two 20 ml portions of water and 10 ml of brine. The reaction resulting organic phase is dried over anhydrous sodium sulfate, filtered and concentrated at reduced pressure to give a yellow solid. The residue was purified by column chromatography (PE IE A from 50/1 to 10/1), to give a solid H-3. LCMS (ESI): calc'd for Ci5H6BrClF3N303 [M+H] +: 448, found: 448. | |
To a 250 mL round-bottomed flask, was added 3-bromo- 6-nitro-1H-indazole (H-2) (9.4 g, 38.7 mmol), (2-chloro-6-(trifluoromethyl) benzoyl chloride) (10.3g, 42.6mmol), DMAP (472 mg, 3.87 mmol) and CH2C12 (lOOmL); after stirring at room temperature for 3 minutes, TEA (11.2 mL, 77 mmol) was added slowly. Thereaction mixture was stirred at room temperature overnight. LCMS showed that no starting materials remained. Then the mixture was poured into 30 mL water, and the lower (organic) and upper (aqueous) phases were separated. The aqueous phase was extracted twice with 50 ml CH2C12. The combined organic phases were washed successively with two 20 ml portions of water and 10 ml of brine. The resulting organic phase was dried over anhydrous sodiumsulfate, filtered and concentrated at reduced pressure to give a yellow solid. The residue was purified by column chromatography (PE/EA from 50/1 to 10/1), to give a solid H-3. LCMS (ESI): calc?d for C15H6BrClF3N3O3 [M+H]+: 448, found: 448. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With sulfuric acid; potassium nitrate; at 0 - 20℃; | <strong>[70315-68-3]3-bromo-6-nitro-1H-indazole</strong> (3.0 g, 12.4 mmol) dissolved in 30 mL of concentrated sulfuric acid,Cooled to 0 C, added dropwise to a solution of potassium nitrate (1.38 g, 13.64 mmol) dissolved in concentrated sulfuric acid (30 mL). After the dropwise addition was completed, the mixture was stirred at 0 C for 30 minutes, the ice water bath was removed, and the mixture was stirred at room temperature overnight. The reaction solution was added dropwise to 360 g of ice-water mixture, and the precipitate was filtered, washed with water, and dried to give the desired product 3-bromo-5,6-dinitro-1H-indazole (3.2 g, yield 90%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran 5: acetic acid / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran 5: acetic acid / 20 °C 6: methanol / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran 5: acetic acid / 20 °C 6: methanol / Reflux 7: 1 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran 5: acetic acid / 20 °C 6: methanol / Reflux 7: 1 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2.1: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; palladium diacetate / 1,4-dioxane / 0.17 h / 100 °C / Inert atmosphere; Sealed tube 3.2: 1.58 h / 20 - 100 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2.1: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; palladium diacetate / 1,4-dioxane / 0.17 h / 100 °C / Inert atmosphere; Sealed tube 3.2: 1.58 h / 20 - 100 °C / Inert atmosphere 4.1: hydrogen; palladium(II) hydroxide / tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2.1: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; palladium diacetate / 1,4-dioxane / 0.17 h / 100 °C / Inert atmosphere; Sealed tube 3.2: 1.58 h / 20 - 100 °C / Inert atmosphere 4.1: hydrogen; palladium(II) hydroxide / tetrahydrofuran 5.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere 4: acetic acid / water / 2.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere 4: acetic acid / water / 2.5 h / 20 °C 5: methanol / 24 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere 4: acetic acid / water / 2.5 h / 20 °C 5: methanol / 24 h / Reflux 6: 1 h / 140 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere 4: acetic acid / water / 2.5 h / 20 °C 5: methanol / 24 h / Reflux 6: 1 h / 140 °C / Microwave irradiation 7: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 1 h / 120 °C / Microwave irradiation; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere 4: acetic acid / water / 2.5 h / 20 °C 5: methanol / 24 h / Reflux 6: 1 h / 140 °C / Microwave irradiation 7: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 1 h / 120 °C / Microwave irradiation; Inert atmosphere 8: hydrogen; 10 wt% Pd(OH)2 on carbon / water; ethyl acetate / 5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 9 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: ammonium chloride; zinc / tetrahydrofuran / 70 °C / Inert atmosphere 4: acetic acid / water / 2.5 h / 20 °C 5: methanol / 24 h / Reflux 6: 1 h / 140 °C / Microwave irradiation 7: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 1 h / 120 °C / Microwave irradiation; Inert atmosphere 8: hydrogen; 10 wt% Pd(OH)2 on carbon / water; ethyl acetate / 5 h / 20 °C 9: trifluoroacetic acid / 1 h / 20 - 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: ammonium chloride; zinc / tetrahydrofuran / 0 - 20 °C 3: 1,4-dioxane / 10 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: ammonium chloride; zinc / tetrahydrofuran / 0 - 20 °C 3: 1,4-dioxane / 10 h / 20 °C 4: triethylamine; dmap / dichloromethane / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: ammonium chloride; zinc / tetrahydrofuran / 0 - 20 °C 3: 1,4-dioxane / 10 h / 20 °C 4: triethylamine; dmap / dichloromethane / 20 °C 5: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / tetrahydrofuran; water / 2 h / 90 °C / Inert atmosphere; Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: ammonium chloride; zinc / tetrahydrofuran / 0 - 20 °C 3: 1,4-dioxane / 10 h / 20 °C 4: triethylamine; dmap / dichloromethane / 20 °C 5: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / tetrahydrofuran; water / 2 h / 90 °C / Inert atmosphere; Microwave irradiation 6: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / tetrahydrofuran; water; acetonitrile / 3 h / 60 °C | ||
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / tetrahydrofuran; water; acetonitrile / 3 h / 60 °C 7: trifluoroacetic acid / dichloromethane / 2 h / 20 °C | ||
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / water; acetonitrile / 2 h / 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / water; acetonitrile / 2 h / 60 °C / Inert atmosphere 7: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1,4-dioxane / 3 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1,4-dioxane / 3 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1-methyl-pyrrolidin-2-one / 3 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / water; trifluoroacetic acid / 4 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / water; trifluoroacetic acid / 4 h / 20 °C / Inert atmosphere 7: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / tetrahydrofuran; water; acetonitrile / 3 h / 60 °C 7: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 1.5 h / 130 °C / Microwave irradiation | ||
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 1.5 h / 130 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / tetrahydrofuran; water; acetonitrile / 3 h / 60 °C 7: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 1.5 h / 130 °C / Microwave irradiation 8: hydrogen; 10 wt% Pd(OH)2 on carbon / tetrahydrofuran / 16 h / 20 °C | ||
Multi-step reaction with 9 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 1.5 h / 130 °C / Microwave irradiation 9: hydrogen; 10 wt% Pd(OH)2 on carbon / tetrahydrofuran / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 10 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: Reflux 7: 1 h / 150 °C / Microwave irradiation 8: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 1.5 h / 130 °C / Microwave irradiation 9: hydrogen; 10 wt% Pd(OH)2 on carbon / tetrahydrofuran / 16 h / 20 °C 10: triethylsilane; trifluoroacetic acid / dichloromethane / 1 h / 20 °C | ||
Multi-step reaction with 9 steps 1: sulfuric acid; potassium nitrite / 0.5 h / 0 °C 2: caesium carbonate / N,N-dimethyl-formamide / 20 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 20 °C 5: acetic acid / 20 °C 6: sodium hydrogencarbonate / tetrahydrofuran; water; acetonitrile / 3 h / 60 °C 7: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 1.5 h / 130 °C / Microwave irradiation 8: hydrogen; 10 wt% Pd(OH)2 on carbon / tetrahydrofuran / 16 h / 20 °C 9: triethylsilane; trifluoroacetic acid / dichloromethane / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With dmap; triethylamine In dichloromethane at 25℃; for 12h; | 8.2; 18.2 [0057] Step 2: tert-butyl 3-bromo-6-nitroindazole-1-carboxylate [0058] To a solution of 3-bromo-6-nitro-1H-indazole (500 mg, 2.07 mmol), tert-butoxycarbonyl tert-butyl carbonate (1.13 g, 5.16 mmol), TEA (522 mg, 5.16 mmol) in DCM (15 mL) was added DMAP (126 mg, 1.03 mmol). The mixture was stirred at 25 °C for 12 hours. After the reaction mixture was washed twice with 1 M HCl, washed with water and dried over MgSO4, concentrated and purified by column chromatography (SiO2, Petroleum ether/Ethyl acetate=15/1 to 5/1) to give the title compound (400 mg, 48% yield) as a white solid. 1H NMR (400 MHz, CD3Cl) d = 9.02 (s, 1H), 8.17 (d, J = 8.8 Hz, 1H), 7.72 (d, J = 8.8 Hz, 1H), 1.68 (s, 9H). |
Tags: 70315-68-3 synthesis path| 70315-68-3 SDS| 70315-68-3 COA| 70315-68-3 purity| 70315-68-3 application| 70315-68-3 NMR| 70315-68-3 COA| 70315-68-3 structure
[ 885519-92-6 ]
3-Bromo-6-chloro-4-nitro-1H-indazole
Similarity: 0.79
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