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CAS No. : | 493024-39-8 | MDL No. : | MFCD03788472 |
Formula : | C7H5BrClF | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PKSAHOPFPPAUOD-UHFFFAOYSA-N |
M.W : | 223.47 | Pubchem ID : | 2734834 |
Synonyms : |
|
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3265 |
Hazard Statements: | H290-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
100% | With benzyltri(n-butyl)ammonium chloride; acetic acid In water; toluene at 20℃; for 4 h; | To a solution of 3-chloro-5-fluorobenzyl bromide (58.23 g, 260 mmol) and acetic acid (5.35 mL, 93.6 mmol) in toluene (260 mL) was added dropwise an aqueous solution (195 mL) of sodium cyanide (48.57 g, 990 mmol) and tributylbenzylammonium chloride (5.68 g, 18.2 mmol). The reaction mixture was stirred at room temperature for 4 hr. The organic layer was separated, washed successively with water (200 mL) and saturated brine (200 mL), dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The obtained residue was purified by basic silica gel column chromatography [eluent: hexane-ethyl acetate (4:1)] to give the title compound (44.89 g) as a brown oil (yield 100percent). 1H NMR (300 MHz, CDCl3) δ 3.74 (2H, s), 6.99 (1H, d, J = 8.7 Hz), 7.05-7.13 (1H, m), 7.15 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With sodium hydride In N,N-dimethyl-formamide at 50℃; for 0.0833333h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 0 - 50 °C 6.2: 0 °C / pH 10 - 11 6.3: 0 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3: pyridine / ethanol / 72 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3: pyridine / ethanol / 72 h / 20 °C 4: sodium hydroxide; water / ethanol / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3: pyridine / ethanol / 72 h / 20 °C 4: sodium hydroxide; water / ethanol / 3 h 5: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 50 °C 6.3: 4 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1.5 h / 50 °C 6.2: 0 °C / pH 10 - 11 6.3: 4 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 3 h / 50 °C 6.3: 6 h / 0 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 3 h / 50 °C 6.3: 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 3 h / 50 °C 6.3: 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 0 - 50 °C 6.2: 0 °C / pH 10 - 11 6.3: 1 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 0 - 50 °C 6.2: 0 °C / pH 10 - 11 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 0 - 50 °C 6.2: 0 °C / pH 10 - 11 6.3: 0.33 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With benzyltri(n-butyl)ammonium chloride; acetic acid; In water; toluene; at 20℃; for 4.0h; | To a solution of 3-chloro-5-fluorobenzyl bromide (58.23 g, 260 mmol) and acetic acid (5.35 mL, 93.6 mmol) in toluene (260 mL) was added dropwise an aqueous solution (195 mL) of sodium cyanide (48.57 g, 990 mmol) and tributylbenzylammonium chloride (5.68 g, 18.2 mmol). The reaction mixture was stirred at room temperature for 4 hr. The organic layer was separated, washed successively with water (200 mL) and saturated brine (200 mL), dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The obtained residue was purified by basic silica gel column chromatography [eluent: hexane-ethyl acetate (4:1)] to give the title compound (44.89 g) as a brown oil (yield 100%). 1H NMR (300 MHz, CDCl3) delta 3.74 (2H, s), 6.99 (1H, d, J = 8.7 Hz), 7.05-7.13 (1H, m), 7.15 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1.5 h / 50 °C 6.2: 20 °C / pH 10 - 11 6.3: 1.5 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1.5 h / 50 °C 6.2: 20 °C / pH 10 - 11 6.3: 1.5 h / 60 °C 7.1: water; ammonium cerium (IV) nitrate / acetonitrile / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 2 h / 50 °C 6.2: 20 °C / pH 10 - 11 6.3: 1 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 50 °C 6.2: 0 °C / pH 9 - 10 6.3: 0 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / water; methanol / 1 h / 50 °C 6.2: 0 °C / pH 9 - 10 6.3: 0 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 2 h / 50 °C 6.2: 20 °C / pH 10 - 11 6.3: 1 h / 60 °C 7.1: ammonium cerium (IV) nitrate / acetonitrile; water / 2.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 1 h / 20 °C 6.3: 3 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 0 - 50 °C 6.2: 0 °C / pH 10 - 11 6.3: 0 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: benzyltri(n-butyl)ammonium chloride; acetic acid / toluene; water / 4 h / 20 °C 2.1: hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate / ethyl acetate / 20 °C 3.1: pyridine / ethanol / 72 h / 20 °C 4.1: sodium hydroxide; water / ethanol / 3 h 5.1: triethylamine; diphenyl phosphoryl azide / 2.5 h / 90 °C 6.1: hydrogenchloride / ethanol; water / 60 °C 6.2: 20 °C 6.3: 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
255 mg | With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 80℃; for 1h; | 9 ethyl 3-(3-chloro-5-fluorobenzyl)-1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate General procedure: To a solution of 14.95 g (43.42 mmol) of ethyl 1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from Example 2A in DMF (200 ml) were added 12.00 g (86.84 mmol) of potassium carbonate, 12.09 g (47.76 mmol) of 2-methyl-3-(trifluoromethyl)benzyl bromide and 0.721 g (4.34 mmol) of potassium iodide, and the reaction mixture was left to stir at 80° C. for 3 h. Subsequently, the mixture was cooled to RT, water was added and the precipitate formed was filtered off. The solid was washed successively with water and MTBE, and dried under reduced pressure at 50° C. This gave 21.04 g (94% of theory) of the title compound. The preparation and purification of the title compound were analogous to Example 1. The reaction time was 1 h. Proceeding from 200 mg (0.58 mmol) of ethyl 1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from Example 2A and 142 mg (0.63 mmol) of 1-(bromomethyl)-3-chloro-5-fluorobenzene, 255 mg (90% of theory) of the title compound were obtained. LC-MS (Method 1): Rt=0.97 min; m/z=487 (M+H)+. 1H NMR (400 MHz, DMSO-d6): 8=1.23 (t, 3H), 3.34 (s, 3H), 3.37 (s, 3H), 4.19 (q, 2H), 5.03 (s, 2H), 7.19 (d, 1H), 7.22-7.25 (m, 1H), 7.27 (s, 1H), 7.28-7.31 (m, 1H), 7.32-7.37 (m, 1H), 7.40 (d, 1H), 8.36 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With C37H37N2O(1+)*Br(1-); potassium hydroxide In chloroform; water; toluene at -40℃; for 72h; enantioselective reaction; | (R)-tert-Butyl N-(diphenylmethylene)-(3,5-dichlorophenyl)alaninate (4a; R=3,5-Cl2-C6H3) A 10 mL reactiontube was charged with 2 (30 mg, 0.1 mmol), 3,5-dichlorobenzyl bromide (119 mg, 0.5 mmol, 5 equivalent), catalyst 1f (6 mg, 0.01 mmol, 0.1 equivalent) and toluene and CHCl3 (1.5 mL, 2:1 v/v),and the mixture was cooled to 40 C. After the mixture was stirred for 10 min, 50% aq. KOH (28L, 0.1 mmol, 5 equivalent) was added, and the whole reaction mixture was stirred at 40 C for72 h before being allowed to warm to ambient temperature. The reaction was quenched by addingH2O (2 mL), and the resulting mixture was extracted with EtOAc (3 10 mL). The combined extractswere washed with brine (10 mL) and dried (anhydrous Na2SO4), and the crude product was purifiedby flash column chromatography (eluting with hexane/EtOAc, 50:1) to afford 4a (43 mg, 95% yield)as light yellow liquid. 97% ee; []20D 178.8 (c = 1.0, CH2Cl2); 1H-NMR (400 MHz, CDCl3): 7.57 (s,1H), 7.55 (d, J = 1.4 Hz, 1H), 7.40-7.29 (m, 6H), 7.16 (t, J = 1.7 Hz, 1H), 6.95 (d, J = 1.7 Hz, 2H), 6.76(d, J = 6.1 Hz, 2H), 4.12 (dd, J = 8.9, 4.6 Hz, 1H), 3.19-3.08 (m, 2H), 1.45 (s, 9H); 13C-NMR (100 MHz,CDCl3): 171.1, 170.2, 141.7, 139.2, 136.1, 134.4, 130.3, 128.7, 128.6, 128.3, 128.3, 128.0, 127.6, 126.4, 81.6,66.9, 38.9, 28.0; HRMS (ESI, positive): Calcd. for C26H26Cl2NO2 [M + H]+ 454.1335, found: 454.1333.HPLC analysis: Daicel Chiralcel OD-H, n-hexane/isopropanol = 95:5, flow rate = 0.5 mL/min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With C37H37N2O(1+)*Br(1-); potassium hydroxide In chloroform; water; toluene at -40℃; for 72h; enantioselective reaction; | (R)-tert-Butyl N-(diphenylmethylene)-(3,5-dichlorophenyl)alaninate (4a; R=3,5-Cl2-C6H3) A 10 mL reactiontube was charged with 2 (30 mg, 0.1 mmol), 3,5-dichlorobenzyl bromide (119 mg, 0.5 mmol, 5 equivalent), catalyst 1f (6 mg, 0.01 mmol, 0.1 equivalent) and toluene and CHCl3 (1.5 mL, 2:1 v/v),and the mixture was cooled to 40 C. After the mixture was stirred for 10 min, 50% aq. KOH (28L, 0.1 mmol, 5 equivalent) was added, and the whole reaction mixture was stirred at 40 C for72 h before being allowed to warm to ambient temperature. The reaction was quenched by addingH2O (2 mL), and the resulting mixture was extracted with EtOAc (3 10 mL). The combined extractswere washed with brine (10 mL) and dried (anhydrous Na2SO4), and the crude product was purifiedby flash column chromatography (eluting with hexane/EtOAc, 50:1) to afford 4a (43 mg, 95% yield)as light yellow liquid. 97% ee; []20D 178.8 (c = 1.0, CH2Cl2); 1H-NMR (400 MHz, CDCl3): 7.57 (s,1H), 7.55 (d, J = 1.4 Hz, 1H), 7.40-7.29 (m, 6H), 7.16 (t, J = 1.7 Hz, 1H), 6.95 (d, J = 1.7 Hz, 2H), 6.76(d, J = 6.1 Hz, 2H), 4.12 (dd, J = 8.9, 4.6 Hz, 1H), 3.19-3.08 (m, 2H), 1.45 (s, 9H); 13C-NMR (100 MHz,CDCl3): 171.1, 170.2, 141.7, 139.2, 136.1, 134.4, 130.3, 128.7, 128.6, 128.3, 128.3, 128.0, 127.6, 126.4, 81.6,66.9, 38.9, 28.0; HRMS (ESI, positive): Calcd. for C26H26Cl2NO2 [M + H]+ 454.1335, found: 454.1333.HPLC analysis: Daicel Chiralcel OD-H, n-hexane/isopropanol = 95:5, flow rate = 0.5 mL/min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: pyrrolidine / methanol / 1 h / 20 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere 2.1: ammonium acetate; sodium cyanoborohydride / methanol / 96 h / 20 °C / Inert atmosphere 2.2: Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 7-methoxyl-2-tetralone With pyrrolidine In methanol at 20℃; for 1h; Inert atmosphere; Stage #2: 1-(bromomethyl)-3-chloro-5-fluorobenzene In acetonitrile at 20℃; Inert atmosphere; Stage #3: With acetic acid In methanol; dichloromethane; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 100℃; for 2h; Inert atmosphere; | 28.1; 40.1 Step 1 : Preparation of 5-(3-chloro-5-fluorobenzyl)pyridin-2-amine To a solution of 1 -(bromomethyl)-3-chloro-5-fluorobenzene (2.23 g, 10 mmol), 5-(4,4,5,5-tetramethyl-1 ,3-dioxolan-2-yl)pyridin-2-amine (2.67 g, 12 mmol) and potassium carbonate (2.76 g, 20 mmol) in 1 ,4-dioxane (45 ml_) and water (1 5 ml_) was added [1 ,1 '-b/s(diphenylphosphino)ferrocene]dichloropalladium(ll) (0.732 g, 1 .0 mmol) under nitrogen. The reaction mixture was stirred at 100 °C for 2 h. The volatiles were concentrated and water (50 ml_) was added. The aqueous layer was extracted with ethyl acetate (80 ml_ x 3). The combined organic layers were dried over sodium sulfate, filtered and concentrated. The crude product was purified by column chromatography (silica gel, petroleum ether/ethyl acetate from 1 :1 to 0:1 ) to give 5-(3-chloro-5-fluorobenzyl)pyridin-2-amine (1 .9 g, 8.1 mmol, 81 %) as a brown solid. LCMS (ESI) m/z: 237.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C | ||
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / acetonitrile; water / 3 h / 80 °C / Inert atmosphere 2: lithium hydroxide / water; tetrahydrofuran; methanol / 3 h / 20 °C 3: pyridine; HATU / N,N-dimethyl-formamide / 16 h / 20 °C | ||
Multi-step reaction with 3 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / acetonitrile; water / 3 h / 80 °C / Inert atmosphere 2: lithium hydroxide; water / tetrahydrofuran; methanol / 3 h / 20 °C 3: pyridine; ammonium acetate / N,N-dimethyl-formamide / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / acetonitrile; water / 3 h / 80 °C / Inert atmosphere 2: lithium hydroxide / water; tetrahydrofuran; methanol / 3 h / 20 °C | ||
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / acetonitrile; water / 3 h / 80 °C / Inert atmosphere 2: lithium hydroxide; water / tetrahydrofuran; methanol / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 3 h / 90 °C | ||
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 3 h / 90 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2.1: trimethylaluminum / toluene / 1 h / 25 °C / Inert atmosphere 2.2: 3 h / 100 °C / Inert atmosphere | ||
Multi-step reaction with 2 steps 1.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2.1: trimethylaluminum / toluene / 25 °C / Inert atmosphere 2.2: 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 2 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2.1: trimethylaluminum / toluene / 1 h / 20 °C / Inert atmosphere 2.2: 2 h / 100 °C | ||
Multi-step reaction with 2 steps 1.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2.1: trimethylaluminum / toluene / 20 - 100 °C / Inert atmosphere 2.2: 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In water; acetonitrile at 80℃; for 3h; Inert atmosphere; | 79.1 Step 1 : Preparation of methyl 5-(3-chloro-5-fluorobenzyl)picolinate To a solution of methyl 5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)picolinate (1 .0 g, 3.8 mmol) in acetonitrile (20 ml_) and water (5 ml_) at room temperature was added potassium carbonate (1 .05 g, 7.6 mmol), 1 ,1 '-b/s(diphenylphosphino)ferrocene palladium(ll)dichloride (0.310 g, 0.38 mmol) and 1 -(bromomethyl)-3-chloro-5-fluorobenzene (0.850 g, 3.8 mmol) under nitrogen. The reaction mixture was stirred at 80 °C for 3 h. The reaction solution was cooled to room temperature and diluted with water (200 ml_) The aqueous layer was extracted with ethyl acetate (100 ml_ c 3). The combined organic layers were washed with brine (1 00 ml_), dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by column chromatography (silica gel, petroleum ether/ethyl acetate = 3/1 ) to give methyl 5-(3-chloro-5-fluorobenzyl)picolinate (0.550 g, 1 .97 mmol, 52%) as a yellow solid. LCMS (ESI) m/z: 280.0 [M+H]+. |
52% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In water; acetonitrile at 80℃; for 3h; Inert atmosphere; | 79.1 Step 1 : Preparation of methyl 5-(3-chloro-5-fluorobenzyl)picolinate To a solution of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate (1.0 g, 3.8 mmol) in acetonitrile (20 ml_) and water (5 ml_) at room temperature was added potassium carbonate (1.05 g, 7.6 mmol), 1,1 '-Jb/s(diphenylphosphino)ferrocene palladium(ll)dichloride (0.310 g, 0.38 mmol) and 1 -(bromomethyl)-3-chloro-5-fluorobenzene (0.850 g, 3.8 mmol) under nitrogen. The reaction mixture was stirred at 80 °C for 3 h. The reaction solution was cooled to room temperature and diluted with water (200 ml_) The aqueous layer was extracted with ethyl acetate (100 ml_ c 3). The combined organic layers were washed with brine (100 ml_), dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by column chromatography (silica gel, petroleum ether/ethyl acetate = 3/1) to give methyl 5-(3-chloro-5-fluorobenzyl)picolinate (0.550 g, 1.97 mmol, 52%) as a yellow solid. LCMS (ESI) m/z: 280.0 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium azide In N,N-dimethyl-formamide at 100℃; for 12h; Inert atmosphere; | 1.8; 1.19; 1.32 Preparation method of the above compound HY041004: Weigh 200mg (0.90mmol) of 3-chloro-5-benzyl bromide dissolved in DMF, add dropwise to the reaction flask and stir for 5min, add 99mg, 1.52mmol sodium azide solution (DMF solution), argon gas protection, The reaction was stirred at 100 °C for 12 h under reflux. the reaction was completed by TLC, pure water was added, the mixture was extracted with EtOA, and the organic phase was washed with water, dried over MgSO 4 , filtered and concentrated to dryness, then EtOAc was dissolved and added to the reaction flask.Stir for 5 min, add 9 mg (0.06 mmol) of isoquinoline-5,8-dione (CH2Cl2), argon gas protection, reflux reaction at 70 ° C for 24 h, complete reaction by TLC The reaction was terminated and concentrated to give a pale yellow crude product. The crude product was separated by Combiflash (RediSep Column: Silica 12 g, elution gradient: EtOAc: PE = 25:75, column retention volume: 45 ml). A total of 67 fractions were collected and analyzed by TLC. Mg compound HY041004. Compound HY041004 is a brown solid powder,The absorption was brown under 366 nm ultraviolet light. | |
With sodium azide In N,N-dimethyl-formamide at 100℃; for 12h; Inert atmosphere; | 1.10 Preparation method of the above compound ZY013301 Weigh 178.8mg (0.8mmol) of 3-chloro-5-fluorobenzyl bromide in DMF, dropwise add to the reaction bottle and stir for 5min, dropwise add 55mg (0.85mmol) of sodium azide solution (Dissolved in DMF), protected by argon, stirred at 100 ° C under reflux for 12 hours, TLC detected the reaction was complete, added pure water, extracted with EtOAc, washed the organic phase with water, dried over MgSO4, filtered with suction and concentrated to dry the product, and then dissolved it in EtOAc and added The reaction flask was stirred for 5 min, 108 mg (1.0 mmol) of p-benzoquinone (EtOAc dissolved) argon was added dropwise, the reaction was stirred at 70 ° C under reflux for 24 h, the reaction was completed by TLC, and the reaction was terminated to obtain a pale yellow crude product. The crude product was separated by Combiflash (RediSep Column: Silica 20g, column retention volume was 78ml), and the elution gradient was EtOAc: PE = 25: 75. The fractions were analyzed by TLC, combined and dried to obtain 125mg of compound ZY013301. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 100℃; for 2h; Inert atmosphere; | 40.1 Step 1 : Preparation of 5-(3-chloro-5-fluorobenzyl)pyridin-2-amine To a solution of 1 -(bromomethyl)-3-chloro-5-fluorobenzene (2.23 g, 10 mmol), 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine (2.67 g, 12 mmol) and potassium carbonate (2.76 g, 20 mmol) in 1,4-dioxane (45 ml_) and water (15 ml_) was added [1,T-b/s(diphenylphosphino)ferrocene]dichloropalladium(ll) (0.732 g, 1.0 mmol) under nitrogen. The reaction mixture was stirred at 100 °C for 2 h. The volatiles were concentrated and water (50 ml_) was added. The aqueous layer was extracted with ethyl acetate (80 ml_ x 3). The combined organic layers were dried over sodium sulfate, filtered and concentrated. The crude product was purified by column chromatography (silica gel, petroleum ether/ethyl acetate from 1 :1 to 0:1) to give 5-(3-chloro-5-fluorobenzyl)pyridin-2-amine (1.9 g, 8.1 mmol, 81 %) as a brown solid. LCMS (ESI) m/z: 237.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; potassium carbonate In dichloromethane at 20℃; Sealed tube; | General experimental for the synthesis of 2′,3′,4′,9′-tetrahydrospiro[piperidine-4,1′-pyrido[3,4-b]indoles] (10→ 9): General procedure: Compound3a (0.5 mmol) was mixed with 5mL of dichloromethane in asmall vial. Small amount of methanol (1 drop) was added for bettersolubility, and benzyl bromide (0.5 mmol) and potassium carbonate(1.5 mmol) was added. The vial was capped, and the mixture wasstirred at RT for 16 h.Water was added to the reaction mixture andthe product was extracted with dichloromethane. The extractedorganic solution was washed with water, brine, and dried overmagnesium sulfate. The solvent was removed in vacuo, and theproduct was purified by using flash column chromatography (2.5%MeOH/DCM). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; potassium carbonate In dichloromethane at 20℃; | General experimental for the synthesis of N-alkylatedpiperidin-4-one analogs (11→12): General procedure: 4-Piperidone hydrochloride(11, 5 mmol) was mixed with 25 mL of dichloromethane in anErlenmeyer flask. Small amount of methanol (5 drops) was addedand benzyl bromide (2.5 mmol) and potassium carbonate (5mmol)was added. The mixturewas stirred at RT for 16 h.Water was addedto the reaction mixture and the product was extracted withdichloromethane. The extracted organic solution was washed withwater, brine, and dried over magnesium sulfate. The solvent wasremoved in vacuo, and the product was purified by using flashcolumn chromatography (2.5% MeOH/DCM). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In dichloromethane at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
307 mg | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 2h; | 28.1; 29.1 Step 1: Synthesis of Compound 3-1 Intermediate M1 (300 mg) was dissolved in DMF (10 mL), K2CO3(276 mg) and 3-chloro-5-fluorobenzyl bromide (245 mg) were added, and the mixture was stirred at room temperature for two hours. The reaction mixture was poured into water, extracted twice with ethyl acetate, washed twice with saturated brine, dried and concentrated to obtain a crude product, which was purified by column chromatography (EA/PE=1:7) to obtain the target compound 3 -1 (307 mg). |
Tags: 493024-39-8 synthesis path| 493024-39-8 SDS| 493024-39-8 COA| 493024-39-8 purity| 493024-39-8 application| 493024-39-8 NMR| 493024-39-8 COA| 493024-39-8 structure
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H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
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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