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CAS No. : | 524-38-9 | MDL No. : | MFCD00005891 |
Formula : | C8H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CFMZSMGAMPBRBE-UHFFFAOYSA-N |
M.W : | 163.13 | Pubchem ID : | 10665 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.64 |
TPSA : | 57.61 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 1.07 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 0.29 |
Log Po/w (MLOGP) : | 1.21 |
Log Po/w (SILICOS-IT) : | 0.46 |
Consensus Log Po/w : | 0.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.74 |
Solubility : | 2.98 mg/ml ; 0.0183 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.61 |
Solubility : | 3.99 mg/ml ; 0.0244 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.48 |
Solubility : | 5.44 mg/ml ; 0.0333 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With ammonium cerium (IV) nitrate In water; acetone at 20 - 25℃; for 0.666667 h; Inert atmosphere | General procedure: A mixture of NHPI (266 mg, 1.63 mmol), arene 1aem (0.52e1.73 g, 3e10 mol per mole of NHPI), and acetone or CH2Cl2 (5 mL) (run 5) was purged with argon for 5 min. Then a solution of CAN (1.79 g, 3.26 mmol) in water (3 mL) was added with vigorous stirring for 10 min. The reaction mixturewas stirred at 20e25 C for 30 min. Thenwater (20 mL) was added to the reaction mixture, the mixture was extracted with CHCl3 (2 10 mL), and the combined organic extracts were successively washed with a saturated aqueous NaHCO3 solution (10 mL) and water (20 mL). The mixture was dried over MgSO4, and the solvent was removed using a water-jet vacuum pump. Products 2aem were isolated by column chromatography on SiO2 using CH2Cl2/EtOAc as the eluent with an increasing gradient of the latter from 0 to 20percent.4.6.8 N-(4-Bromobenzyl)phthalimide (2h) 88 White crystals; mp=133-136 °C (lit. 88 mp=143-145 °C); δH (300.13 MHz, CDCl3) 5.15 (s, 2H, CH2), 7.36-7.45 (m, 2H, ArH), 7.46-7.54 (m, 2H, ArH), 7.65-7.83 (m, 4H, ArH); δC (75.47 MHz, CDCl3) 79.1 (CH2), 123.6, 123.7, 128.9, 131.5, 131.8, 132.9, 134.6 (Ar), 163.5 (C=O). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 4h; | Compound VH1: Weigh 16.313g of N-hydroxyphthalimide (100mmol, leq) in a 250ml round bottom flask, add 100ml of N,N-dimethylformamide (DMF) and 36.11ml of 1,2-dibromoethane ( 420 mmo 1,4.2 eq), 30.579 ml of triethylamine (220 mmol, 2.2 eq) was added dropwise, and the reaction was carried out at room temperature under light-shielding conditions; after 4 h, monitoring by TLC showed that the raw materials had completely reacted; at the end of the reaction, the mixture was depressurized After suction filtration, the solid was washed with DMF 2-3 times, leaving a layer of liquid; 400 ml of water was added to the lower layer of the liquid, the product was precipitated, filtered under reduced pressure, washed with water 2-3 times, leaving a solid; the solid was dissolved in 300 ml of ethyl acetate. The ester was washed with 1 M hydrochloric acid solution, water and saturated aqueous sodium chloride solution 1-2 times each, the organic phase was dried over anhydrous sodium sulfate, and spin-dried to give a crude product; the crude product was dissolved in 95% ethanol and the oil bath was at 85C. Boiling in the pot for 10 minutes, then adding an excess of 20% by volume of 95% ethanol solution and heating for 20 minutes; taking out, cooling to room temperature and putting into a refrigerator at 4 C. for recrystallization; finally obtaining acicular white solid compound W1 (N- (2-Bromoethoxy)phthalimide) 20 g (74% yield). As shown in FIG. 3, FIG. 3 shows the nuclear magnetic hydrogen spectrum of the compound W1 prepared in this example |
68% | With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 16h; | 2-Hydroxyisoindoline-1 ,3-dione (5.00 g, 30.7 mmol), tnethylamine (9.40 mL, 67.4 mmol) and 1 ,2-dibromoethane (12.4 mL, 144 mmol) were combined in DMF (32 mL) and stirred at rt for 16 h. The precipitate was removed by filtration, washing with DMF (3 x 5m L) and the solid was discarded. The filtrate was diluted with water (250 mL) and the product was extracted with EtOAc (50 mL). The organic layer was washed with 1 M aqueous HCI solution (50 mL) and water (50mL), dried over MgSCU, filtered and concentrated under reduced pressure to afford the subtitle compound 2-(2-bromoethoxy)isoindoline-1 ,3-dione as a cream solid (6.28 g, 68%); 1 H NMR delta: 3.75 (2H, t), 4.45 (2H, t), 7.82-7.91 (4H, overlapping m). |
21% | With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 16.5h; | To a solution of N-hydroxy phthalimide (160 g, 98.1 mmol) in dimethylformamide (1150 ml) was slowly added triethylamine (344 ml, 245.2 mmol) under stirring. To this reaction mixture was added dibromoethane (127 ml, 147 mmol) in dimethylformamide (127 ml) at room temperature over 30 min. After 16 hours of stirring at the same temperature the completion of the reaction was confirmed by performing the thin layer chromatography. Then the resulted reaction mixture was filtered to remove inorganic salts and washed with dimethylformamide (127 ml). The filtrate was slowly poured into chilled water (8.5 1) and the mixture was stirred for 30 minutes. The formed precipitates were filtered, washed with water (200 ml) and dried at 40C for 3 hours under high vacuum to provide 55 g of 2- (2-bromoethoxy)- lH-isoindole- l,3(2H)-dione as a white solid in 21% yield |
With triethylamine; In ethyl acetate; N,N-dimethyl-formamide; | Synthesis of N-(2-Bromoethoxy)phthalimide (11) as Illustrated in FIG. 3 N-(2-Bromoethoxy)phthalimide (11) was synthesised by a modification of the procedure of Bauer and Sureshl (Bauer et al. J. Org. Chem. 1963, 28, 1604-1608). N-Hydroxyphthalimide (16.0 g, 98 mmol; Aldrich), triethylamine (30 mL, 215 mmol), and 1,2-dibromoethane (35 mL, 406 mmol; Aldrich) were combined in DMF (115 mL) and stirred at room temperature overnight. Solids were filtered and washed with DMF. The filtrate was diluted with water (800 mL) and the resulting precipitate filtered, dissolved in EtOAc (200 mL) and washed with 1 N HCl (2*50 mL), water (1*50 mL), saturated NaCl (1*50 mL) and dried over MgSO4. Volatiles were removed in vacuo and the resulting solid was recrystallized from 95% EtOH to give 11 as a white solid (16.6 g, 63%). 1H NMR (CDCl3): delta7.82 (m, 4H), 4.49 (t, 2H, J=6.9 Hz), 3.65 (t, 2H, J=6.9 Hz); FAB MS (sodium ion): calc for [C10H8BrNO3, H+] 291.9585, found 291.9579. | |
With triethylamine; In N,N-dimethyl-formamide; at 20℃; | (1) Add 120 mmol of 1,2-dibromoethane and 120 mmol of triethylamine to 80 mL of a solution of 60 mmol of N-hydroxyphthalimide in N,N-dimethylformamide, and stir at room temperature until the reaction solution The color is precipitated, and the solid precipitated in the reaction liquid is collected, and the filtrate is diluted with ice water, and the precipitated solid is filtered, and the solid is precipitated, and the precipitate is recrystallized from ethanol to obtain the compound III |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | The title compound was prepared from <strong>[103500-22-7]1-(benzyloxycarbonylamino)cyclopropanemethanol</strong> (200 mg, 0.9 mmol), as prepared in the preceding step, using the procedure in step 1 of Example 2, as a white solid (295 mg, 90%). 1H-NMR (300 MHz, CDCl3) delta7.83 (m, 2H), 7.79 (m, 2H), 7.37 (m, 5H), 6.23 (br s, 1H), 5.13 (s, 2H), 4.18 (s, 2H), 0.93 (m, 2H), 0.72 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98.6% | With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 2h; | To a solution of tert-butyl cis-4-hydroxycyclohexylcarbamate (2g), hydroxyphthalimide (1.52g) and triphenylphosphine (2. 68G) INTETRAHYDROFURAN (50ML) at room temperature was added diisopropyl azodicarboxylate (DIAD, 2ML) and stirred at that temp for 2hrs. The reaction was quenched by pouring H20 The aqueous layer was extracted with ethyl acetate. The combined organic layer was washed with brine, dried over NA2SO4, and filtered. After removal of the solvent in vacuo, the residue was triturated diethylether and a few drop of hexane to give the target compound as a white powder (3.3g, 98. 6%). MS : 359.18 (ES-) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; | Step 233a. N-(3-quinolyl)methoxyphthalimide 3-(hydroxymethyl)quinoline (400 mg, 2.52 mmol), triphenyl phosphine (692 mg, 2.64 mmol, 1.05 equiv) and N-hydroxyphthalimide (430 mg, 2.64 mmol, 1.05 equiv) were dissolved in 10 mL of dry THF. Diethylazodicarboxylate (0.44 mL, 2.80 mmol, 1.11 equiv) was then added dropwise and the reaction was stirred overnight. The reaction mixture placed in a freezer for 2 hours, and then filtered to give the desired product (0.69 g) as a fluffy white solid. MS(CI) m/e 305 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; | Step 232a. N-(2-quinolyl)methoxyphthalimide <strong>[1780-17-2]2-(hydroxymethyl)quinoline</strong> (1.20 g, 7.55 mmol), triphenyl phosphine (1.00 g, 6.29 mmol, 1.05 equiv) and N-hydroxyphthalimide (1.08 g, 6.63 mmol, 1.05 equiv) were dissolved in 25 mL of dry THF. Diethylazodicarboxylate (1.09 mL, 6.93 mmol, 1.10 equiv) was then added dropwise and the reaction was stirred overnight. The reaction mixture filtered to give a white solid. The filtrate was concentrated and a second crop of material was obtained by triturating with Et2 O. This was combined with the original solid and recrystallization from EtOH gave the desired product (1.53 g) as a fluffy white solid. MS(CI) m/e 305 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triphenylphosphine; In dichloromethane; benzene; | b 2-[trans-4-(N-BOC-amino)-cyclohexyloxy]-1H-isoindole-1,3(2H)-dione A solution of 12 ml (0.0718 mol) of diethyl azodicarboxylate (93%) in 80 ml of benzene is added dropwise to a mixture of 14.62 g (0.06791 mol) of cis-4-(N-BOC-amino)-cyclohexanol, 11.1 g (0.068 mol) of N-hydroxyphthalimide, 17.84 g (0.068 mol) of triphenylphosphine and 600 ml of benzene at 20-30 C., while stirring. The reaction mixture is further stirred at room temperature for 15 hours and then evaporated in vacuo. The residue is purified by flash chromatography on silica gel of particle size 0.04-0.063 mm using methylene chloride. After evaporation of the product-containing fractions, the title compound is obtained as a crystalline residue, m.p. 207-208 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triphenylphosphine; In tetrahydrofuran; diethyl ether; hexane; ethyl acetate; | b 2-[cis-4-(N-BOC-amino)-cyclohexyloxyl]-1H-isoindole-1,3(2H)-dione 4.1 ml (0.0244 mol) of diethyl azodicarboxylate (93%) are added dropwise to a mixture of 5 g (0.0232 mol) of trans-4-(N-BOC-amino)-cyclohexanol (cf. Example 1c), 3.8 g (0.0232 mol) of N-hydroxyphthalimide, 6.1 g (0.0232 mol) of triphenylphosphine and 100 ml of tetrahydrofuran at 20-30 C. The reaction mixture is further stirred at room temperature for 15 hours and then evaporated in vacuo. To separate off the diethyl 1,2-hydrazinc dicarboxylate and triphenylphosphine oxide, the oily residue is dissolved in ethyl acetate, the solution is cooled to 0 C. and filtered, the filtrate is evaporated and the same operation is repeated once more, but using diethyl ether. The residue obtained after evaporation of the diethyl ether is purified by means of flash chromatography on silica gel using ethyl acetate/hexane mixtures (1:2 and 1:1). After evaporation of the product-containing fractions, the title compound is obtained as a crystalline residue, m.p. 134-135 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; triphenylphosphine; | b 2-[trans-4-(Acetamino)-cyclohexyloxy ]-1H-isoindole-1,3(2H)-dione A solution of 39.5 ml (0.2413 mol) of diethyl azodicarboxylate (95%) in 300 ml of tetrahydrofuran is added dropwise to a mixture of 36.13 g (0.2298 mol) of <strong>[23363-88-4]cis-4-acetaminocyclohexanol</strong> [Ber. Dtsch. Chem. Ges. 72, 995 (1939)], 37.49 g (0.2298 mol) of N-hydroxyphthalimide, 60.28 g of triphenylphosphine and 1500 ml of tetrahydrofuran at 20-30 C., while stirring. After stirring at room temperature for 14 hours, in each case 20% of the amount of triphenylphosphine and diethyl azodicarboxylate originally employed is again added to the reaction mixture, stirring is continued for 6 hours and the reaction mixture is left to stand at room temperature for 2.5 days. The crystalline precipitate formed is filtered off and washed with tetrahydrofuran. The title compound thus obtained melts at 210-213 C. The yield can be increased by further recrystallization or chromatography of the mother liquor. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | This product is reacted with N-hydroxyphthalimide following the procedure of Example 1-a to give N-2-benzyloxycarbonylaminoethoxyphthalimide in the form of white crystals melting at 95 C. with a yield of 73%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroborane diethyl ether;silica gel; In dichloromethane; | a) N-(1-methylcyclopentyloxy)phthalimide .- N-Hydroxyphthalimide (8.15g), <strong>[1462-03-9]1-methylcyclopentanol</strong> (5.00g) and 4A molecular sieves (25g) were stirred in dry dichloromethane (250ml) under argon for 23 min at room temperature. Boron trifluoride etherate (5.00ml) was added and the mixture heated to reflux and stirred for 23/4h. The mixture was allowed to cool and filtered. The filtrate was washed succesively with water (100ml), 1M sodium hydrogen carbonate solution (2x100ml), water (100ml) and saturated sodium chloride solution (100ml), dried over magnesium sulphate and concentrated in vacuo . The concentrate was crystallized from hexane, filtered and the product washed with chilled hexane (10ml) to give the title compound as a white solid (2.64g), m.p. 83-84.5C; numax(KBr) 1785, 1740, 1610, 1354, 966, 878, 706cmmin1; deltaH(CDCl3) 1.2-2.5 (11H,m, incorporating singlet 1.47), 7.6-8.0 (4H,m); m / z CI (NH3 gas) MNH 4+, 263 and MH +, 246. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 48h; | To a solution of tert-buiy 2-(hydroxymethyl)morpholine-4-carboxylate (5 g, 23 mmol) in CH2Cl2 (250 mL) was added 2-hydroxyisoindoline-l,3-dione (5.6 g, 34.5 mmol) and triphenylphosphine (15 g, 57.5 mmol). The resultant mixture was cooled to 0 0C and diisopropyl azodicarboxylate (11.1 ml, 57.5 mmol) was slowly added dropwise with an addition funnel under N2 atmosphere. The reaction mixture was stirred at ambient temperature for 48 h. To the reaction mixture H2O (300 mL) was added and extracted with CH2Cl2. The organic layers were washed with brine. Dried over anhydrous MgSO4, filtered and concentrated to provide clear oil, <n="159"/>which was purified by flash chromatography (50% EtOAc-Hexane). The resultant clear oily compound 2S was dissolved in CHC13:CH3OH (50 ml). Hydrazine hydrate (25 mL, 0.25 mol) was added. The reaction mixture was stirred at ambient temperature overnight. The resultant solid was filtered off and the filtrate concentrated under reduced pressure to provide a clear oil, which was purified by flash chromatography (10% CH3OH-CH2CI2) to afford 3 g (56%, over two steps) of te?t-butyl 2-(aminooxymethyl)morpholine-4-carboxylate (2T) as a clear oil. 1H NMR (400 MHz, CHLOROFORM-J) delta ppm 1.47 (s, 9 H) 3.46 - 3.62 (m, 2 H) 3.61 - 3.79 (m, 4 H) 3.79 - 4.04 (m, 3 H). [M+H] calc'd for C10H20N2O4, 233; found, 233. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; | 2K (1.33 g, 11.2 mmol), N-hydroxyphthalimide (2.02 g, 12.4 mmol), triphenylphosphine (3.25 g, 12.4 mmol) were dissolved in 30 mL of dry THF and the mixture was cooled in an ice bath. Diisopropyl azodicarboxylate (2.51 g, 12.4 mmol) in 5 mL of THF was added to the above mixture dropwise. After the addition was complete, the ice bath was removed and the reaction was stirred at room temp overnight. Next day, the reaction was done. It was concentrated in vacuo to an oil and then purified on flash column chromatography using ethyl acetate/hexane 20/80 to give (i?)-2-((l,4-dioxan-2-yl)methoxy)isoindoline-l,3-dione (2L). 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 3.56 (t, 7=10.74 Hz, 1 H) 3.60 - 3.85 (m, 4 H) 3.92 (dd, 7=11.75, 2.40 Hz, 1 H) 4.05 (ddd, 7=9.98, 3.03, 2.91 Hz, 1 H) 4.11 - 4.19 (m, 1 H) 4.20 - 4.29 (m, 1 H) 7.71 - 7.80 (m, 2 H) 7.81 - 7.91 (m, 2 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54.5% | With sodium hydroxide; In N,N-dimethyl-formamide; | General procedure: Compound 7a was synthesized referencing to the literatures [18] and [29]. To be pointed out, the crude products of 7b, 7i, 7k, 7l, 7n-p required to wash with the solution of ethyl acetate/petroleum ether (v/v = 1:5) again; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0℃; for 6h;Inert atmosphere; | General procedure: To a solution of 3-quinuclidinol 2 (1.00 g, 7.86 mmol) in THF (39 mL) cooled to 0 °C were added diethyl azodicarboxylate (2.47 mL, 15.7 mmol), N-hydroxyphthalimide (2.05 g, 12.6 mmol), and triphenylphosphine (4.12 g, 15.7 mmol). After the reaction mixture was stirred for 6 h (monitored by TLC), it was treated with H2O (40 mL) and extracted with chloroform (3 × 30 mL). The combined organic layer was washed with brine, dried over magnesium sulfate, and concentrated under reduced pressure. The resulting crude oil was purified by column chromatography on silica gel (ethyl acetate/hexane = 15:1) to yield 2-(quinuclidin-3-yloxyisoindoline-1,3-dione 3 (1.80 g, 85percent) as an oil |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 3h;Inert atmosphere; | General procedure: To a solution of alcohol (1mmol) in freshly distilled THF (5ml) was added triphenylphosphine (1.1mmol) and N-hydroxylphthalimide (1.1mmol). After the solution was cooled to 0°C diisopropylazodicarboxylate (1.1mmol) was added dropwise. The solution was allowed to warm to room temperature over 3h. Reaction progress was monitored by TLC (1:1 heptanes:ethyl acetate). Hydrazine monohydrate (1.1mmol) was then added and the solution was allowed to stir for 30min. The resulting reaction mixture was filtered to remove the white precipitate. The filtrate was concentrated and subjected to flash chromatography (1:1 heptanes/ethyl acetate). The resulting product was dissolved in ether and treated with HCl (2.0M solution in ether) to afford the HCl salt of the O-alkylhydroxylamine. Contaminating diisopropyl hydrazinodicarboxylate could be washed away from the HCl salt with dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 3h;Inert atmosphere; | General procedure: To a solution of alcohol (1mmol) in freshly distilled THF (5ml) was added triphenylphosphine (1.1mmol) and N-hydroxylphthalimide (1.1mmol). After the solution was cooled to 0C diisopropylazodicarboxylate (1.1mmol) was added dropwise. The solution was allowed to warm to room temperature over 3h. Reaction progress was monitored by TLC (1:1 heptanes:ethyl acetate). Hydrazine monohydrate (1.1mmol) was then added and the solution was allowed to stir for 30min. The resulting reaction mixture was filtered to remove the white precipitate. The filtrate was concentrated and subjected to flash chromatography (1:1 heptanes/ethyl acetate). The resulting product was dissolved in ether and treated with HCl (2.0M solution in ether) to afford the HCl salt of the O-alkylhydroxylamine. Contaminating diisopropyl hydrazinodicarboxylate could be washed away from the HCl salt with dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 3h;Inert atmosphere; | General procedure: To a solution of alcohol (1mmol) in freshly distilled THF (5ml) was added triphenylphosphine (1.1mmol) and N-hydroxylphthalimide (1.1mmol). After the solution was cooled to 0°C diisopropylazodicarboxylate (1.1mmol) was added dropwise. The solution was allowed to warm to room temperature over 3h. Reaction progress was monitored by TLC (1:1 heptanes:ethyl acetate). Hydrazine monohydrate (1.1mmol) was then added and the solution was allowed to stir for 30min. The resulting reaction mixture was filtered to remove the white precipitate. The filtrate was concentrated and subjected to flash chromatography (1:1 heptanes/ethyl acetate). The resulting product was dissolved in ether and treated with HCl (2.0M solution in ether) to afford the HCl salt of the O-alkylhydroxylamine. Contaminating diisopropyl hydrazinodicarboxylate could be washed away from the HCl salt with dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 3h;Inert atmosphere; | General procedure: To a solution of alcohol (1mmol) in freshly distilled THF (5ml) was added triphenylphosphine (1.1mmol) and N-hydroxylphthalimide (1.1mmol). After the solution was cooled to 0°C diisopropylazodicarboxylate (1.1mmol) was added dropwise. The solution was allowed to warm to room temperature over 3h. Reaction progress was monitored by TLC (1:1 heptanes:ethyl acetate). Hydrazine monohydrate (1.1mmol) was then added and the solution was allowed to stir for 30min. The resulting reaction mixture was filtered to remove the white precipitate. The filtrate was concentrated and subjected to flash chromatography (1:1 heptanes/ethyl acetate). The resulting product was dissolved in ether and treated with HCl (2.0M solution in ether) to afford the HCl salt of the O-alkylhydroxylamine. Contaminating diisopropyl hydrazinodicarboxylate could be washed away from the HCl salt with dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 3h;Inert atmosphere; | General procedure: To a solution of alcohol (1mmol) in freshly distilled THF (5ml) was added triphenylphosphine (1.1mmol) and N-hydroxylphthalimide (1.1mmol). After the solution was cooled to 0C diisopropylazodicarboxylate (1.1mmol) was added dropwise. The solution was allowed to warm to room temperature over 3h. Reaction progress was monitored by TLC (1:1 heptanes:ethyl acetate). Hydrazine monohydrate (1.1mmol) was then added and the solution was allowed to stir for 30min. The resulting reaction mixture was filtered to remove the white precipitate. The filtrate was concentrated and subjected to flash chromatography (1:1 heptanes/ethyl acetate). The resulting product was dissolved in ether and treated with HCl (2.0M solution in ether) to afford the HCl salt of the O-alkylhydroxylamine. Contaminating diisopropyl hydrazinodicarboxylate could be washed away from the HCl salt with dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 0.5h; | [0056] 4-[[1.3-bis(oxidanylidene)isoindol-2-yl1oxymethvHbenzenesulfonamide (3') [0057] 4-sulfonamido-benzylbromide (Guillon et al., 2011) (460 mg, 1.84 mmol) and N- hydroxyphthalimide (360 mg, 1.2 eq) were dissolved in DMF (4 mL). K2C03 (276 mg, 2 mmol) was added and the mixture was stirred at 80 °C for 30 min then diluted with ethyl acetate, acidified with HC1, washed with water, concentrated to give copious precipitate (520 mg, 85percent). NMR (498 MHz, methanol-c 4) delta ppm 7.92 (d, 2 H, J 8.1 Hz , arom.), 7.82 (s, 4 H, arom.); 7.71 (d, 2 H, arom.), 4.82 (s, 2 H, CH2). 13C NMR (126 MHz, methanol-c 4) delta ppm 164.87, 145.69, 139.89, 135.90, 131.16, 130.22, 127.32,124.39, 79.72. ESI-MS calculated for Ci5H13N205S (M+H)+: 333.0540, found: 333.0549. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85.8% | Triphosgene (5.86g, 0.02mol) was dissolved in 40mL methylene chloride, warmed to 55 , (3R, 3aS, 6aR) - hexahydro-furo [2,3-b] furan-3-ol (2.60 g of , 0.02mol) and pyridine (3.95g, 0.05mol) was dissolved in 30mL dichloromethane and mixed, was added dropwise a mixed solution of phosgene in three, the addition was complete, reaction was continued for 3 hours, TLC detection (3R, 3aS, 6aR) - hexahydro-furo [2,3-b] furan-3-ol disappeared; N- hydroxyphthalimide was added dropwise industry amine acid in methylene chloride, the dropwise addition, the reaction was continued keeping the temperature at 50 4 Xiaoshi, TLC detecting the starting material disappeared; the compound 7 was dissolved in toluene, was added dropwise to the reactor, the addition was complete, maintaining the temperature at 50 , reaction was continued for 6 hours, TLC the disappearance of starting material is detected; water added liquid extraction, take the upper organic layer was concentrated, washed with ethanol recrystallized compound of formula 8 9.9g, yield 85.8%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 5 - 10h; | General procedure: The corresponding carboxylic acids (10 mmol, 1 equiv), N-hydroxyphthalimide (11 mmol, 1.1 equiv), and 4-dimethylaminopyridine (0.1 mmol, 10 mol%) were mixed in a flask with a magnetic stirring bar, 30 mL CH2Cl2 was added. Then a solution of N, N-dicyclohexylcarbodiimide (11 mmol, 1.1 equiv) in CH2Cl2 (10 mL) was added slowly at room temperature. The reaction mixture was maintained at room temperature with stirring for 5-10h. The white precipitate was filtered off and the solution was concentrated on a rotary evaporator. The residue was purified by flash column chromatography to give corresponding redox active esters. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.69 g | With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; | 3-(hydroxymethyl)quinoline (400 mg, 2.52 mmol), triph-enyl phosphine (692 mg, 2.64 mmol, 1.05 equiv) and N-hydroxyphthalimide (430 mg, 2.64 mmol, 1.05 equiv) were dissolved in 10 mL of dry THF. Diethylazodicarboxylate (0.44 mL, 2.80 mmol, 1.11 equiv) was then added dropwise and the reaction was stirred overnight. The reaction mixture placed in a freezer for 2 hours, and then filtered to give the desired product (0.69 g) as a fluffy white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.53 g | With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; | <strong>[1780-17-2]2-(hydroxymethyl)quinoline</strong> (1.20 g, 7.55 mmol), triph-enyl phosphine (1.00 g, 6.29 mmol, 1.05 equiv) and N-hydroxyphthalimide (1.08 g, 6.63 mmol, 1.05 equiv) were dissolved in 25 mL of dry THF. Diethylazodicarboxylate 50 (1.09 mL, 6.93 mmol, 1.10 equiv) was then added dropwise and the reaction was stirred overnight. The reaction mixture filtered to give a white solid. The filtrate was concentrated and a second crop of material was obtained by triturating with Et20. This was combined with the original solid and 55 recrystallization from EtOH gave the desired product (1.53 g) as a fluffy white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 16.0h; | To a solution of <strong>[118684-31-4]tert-butyl [3-(hydroxymethyl)phenyl]carbamate</strong> (9 g, 0.040 mol) in tetrahydrofuran (90 ml), was added triphenylphosphine (8.96 g, 0.044 mol), N-hydroxy phthalimide (6.65 g, 0.040 mol) and diisopropylazodicarboxylate (12.78 g, 0.048 mol) under stirring at room temperature. After 16 hours of stirring at room temperature, the resulting mixture was concentrated under reduced pressure to obtain thick oil. The so obtained thick oil was purified by column chromatography using silica gel (60-120 mesh size) and by eluting with a mixture of acetone and hexane (20:80). The combined solvent fractions were evaporated to provide 8 g of the titled product as white solid in 54% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 4h; | Compound VH1: Weigh 16.313g of N-hydroxyphthalimide (100mmol, leq) in a 250ml round bottom flask, add 100ml of N,N-dimethylformamide (DMF) and 36.11ml of 1,2-dibromoethane ( 420 mmo 1,4.2 eq), 30.579 ml of triethylamine (220 mmol, 2.2 eq) was added dropwise, and the reaction was carried out at room temperature under light-shielding conditions; after 4 h, monitoring by TLC showed that the raw materials had completely reacted; at the end of the reaction, the mixture was depressurized After suction filtration, the solid was washed with DMF 2-3 times, leaving a layer of liquid; 400 ml of water was added to the lower layer of the liquid, the product was precipitated, filtered under reduced pressure, washed with water 2-3 times, leaving a solid; the solid was dissolved in 300 ml of ethyl acetate. The ester was washed with 1 M hydrochloric acid solution, water and saturated aqueous sodium chloride solution 1-2 times each, the organic phase was dried over anhydrous sodium sulfate, and spin-dried to give a crude product; the crude product was dissolved in 95% ethanol and the oil bath was at 85C. Boiling in the pot for 10 minutes, then adding an excess of 20% by volume of 95% ethanol solution and heating for 20 minutes; taking out, cooling to room temperature and putting into a refrigerator at 4 C. for recrystallization; finally obtaining acicular white solid compound W1 (N- (2-Bromoethoxy)phthalimide) 20 g (74% yield). As shown in FIG. 3, FIG. 3 shows the nuclear magnetic hydrogen spectrum of the compound W1 prepared in this example |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a solution of an aminoalcohol (66.6 mmol) in THF (67 mL) was added di-tert-butyl dicarbonate (15.3 g, 66.6 mmol) at 50 C under an argon atmosphere. After 3 h stirring, the solvent was removed in vacuo. The crude product was purified by silica gel column chromatography (EtOAc / hexane, 50:50) to give a N-Boc aminoalcohol. Iodine (12.5 g, 49.3 mmol) was added to a solution of N-Boc aminoalcohol (17.6 mmol), PPh3 (6.92 g, 26.3 mmol) and imidazole (1.79 g, 26.3 mmol) in CH2Cl2 (98 mL) at 0 C. The mixture was stirred at room temperature for 1 h under an argon atmosphere. The reaction mixture was quenched with saturated aqueous Na2S2O3, diluted with CH2Cl2 and extracted with CH2Cl2. The organic layer was washed with H2O and brine, dried over MgSO4, filtered and concentrated in vacuo. The residue was purified by silica gel column chromatography (EtOAc/hexane, 10:90) to afford a N-BOC aminoalkyliodide. To a solution of NaH (60% in oil, 0.673 g, 16.8 mmol) in DMF (15.3 mL) was added dropwise a solution of N-hydroxyphthalimide (2.49 mmol) in DMF (10 mL) at 0 C under an argon atmosphere. After 15 min of stirring, a solution of the iodide (15.3 mmol) in DMF (10 mL) was added dropwise to the solution and stirred at 70 C for 12 h. After cooled to 0 C, the reaction was quenched with H2O and filtrated to afford colorless solid, which was recrystallized to give a N-alkoxyphthalimide 13a-d. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With Iron(III) nitrate nonahydrate; oxygen; In acetonitrile; at 70℃; for 16h;Reflux; Green chemistry; | General procedure: p-fluorotoluene 1a (110.0 mg, 1.0 mmol, 1.0 equiv.) and NHPI (2) (326.0 mg, 2.0 mmol, 2.0 equiv.) were dissolved in CH3CN (4 mL) and then was refluxed and stirred at 70 C for 12 hours under oxygen balloon. After the reaction was completed (monitored by TLC), The reaction mixture was quenched with a saturated NaHCO3 solution and extracted with EtOAc (10 mL × 3). The combined organic layer was dried over anhydrousNa2SO4, the crude mixture was concentrated and purified by column chromatography (hexanes and ethyl acetate 15:1) to afford the desired products 3a. (179.5 mg, 63% yield) as a white solid, m. p. (lit.1 193-195 C) 194-195 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 2h;Cooling with ice; | A suspenslon of 3-hydroxy-gamma-butyrolactone 135a (500 mg, 4.95 mmol) ln tetrahydrofuran (20 ml) was cooled wlth lce,N-hydroxyphthallmlde (968 mg, 5.93 mmol), trlphenylphosphlne (1.56 g, 5.93 mmol),Dllsopropyl azodlcarboxylate (1.23 ml, 5.93 mmol) was added.After stlrrlng at room temperature for 2 hours,The solvent was dlstllled off under reduced pressure.The obtalned resldue was solldlfled wlth lsopropyl alcohol,The solld was flltered off and washed wlth lsopropyl alcohol,Compound 135b (1.03 g, 85percent) was obtalned. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; toluene; at 5 - 15℃; for 2h; | Triphenylphosphine (20.3 g, 77.3 mmol), diisopropyl azodicarboxylate (16.6 g, 81.8 mmol), Compound 1 (14.0 g, 64.4 mmol), and N-hydroxyphthalimide (4.2 g, 70.9 mmol) were stirred at 5 to 15 C. for 2 hours in tetrahydrofuran (98 mL) and toluene (77 mL), and thus a preparation solution for Compound 2 was obtained. A 35% aqueous monomethylhydrazine solution (9.3 g, 70.9 mmol) was added thereto, the mixture was stirred at 15 C. for 2 hours, and thus a preparation solution for Compound 3 was obtained. The preparation solution for Compound 3 was concentrated to 114 g and stirred at 0 C. for 2 hours. Precipitated insoluble material was filtered, and toluene (56 mL) was added to the filtrate. This toluene solution was added to a solution of p-toluenesulfonic acid monohydrate (28.2 g, 148.1 mmol) in tetrahydrofuran (42 mL), and the mixture was stirred at 50 C. for 2 hours. Moreover, the mixture was cooled to 0 C., stirred for 2 hours, and filtered, and thus compound (IIA) (27.2 g, yield 88.4%) was obtained. 1H-NMR (CD3OD) delta: 7.67-7.73 (4H, m), 7.20-7.26 (4H, m), 4.92 (5H, bs), 4.30-4.34 (2H, m), 3.91-4.03 (2H, m), 3.63-3.79 (3H, m), 3.18-3.38 (2H, m), 2.36 (6H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With dmap; diisopropyl-carbodiimide; In dichloromethane; at 20℃; | General procedure: General Procedure A: N-Hydroxyphthalimide (1.0 eq), DMAP (0.1 eq.) and, if solid, carboxylic acid (1.0 eq.) was added to a round-bottomed flask. Dichloromethane (0.1 M) and, if liquid, carboxylic acid (1.0 eq) were then added, followed by DIC (1.0 eq.). The reaction mixture was allowed to stir at room temperature overnight, before concentrating under reduced pressure. The crude residue was directly purified by flash column chromatography (Si02 typically DCM with either pentane or Et20) to yield pure NHPI ester. If solid and not pure, the NHPI ester can be recrystallized from DCM/MeOH or EtOAc to give pure material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26.2% | With N-ethyl-N,N-diisopropylamine; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 12h; | Cooling to 0 ° C, 2-hydroxyisoindole-1,3-dione 2a (2.5 g, 15.33 mmol), 3-(pyrrolidin-1-yl)propanol 2b (1.98 g, 15.33 mmol, well known Method of "Catalysis Communications, 2007, 8 (11), 16711674 "Prepared" and triphenylphosphine (4.02 g, 15.33 mmol) were dissolved in 50 mL of tetrahydrofuran, and N,N-diisopropylethylamine (3.1 g, 15.33 mmol) was added dropwise, and the mixture was stirred at room temperature for 12 hours. The reaction solution was concentrated under reduced pressure. The obtained residue was concentrated under reduced pressure, and then filtered, and then filtered.The resulting residue was purified by eluent system A using a CombiFlash rapid preparation apparatus.The title compound 2c (1.1 g) was obtained.Yield: 26.2percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 25 - 70℃; for 7.5h;Inert atmosphere; | A solution offl 4,5-dimethoxy-2-nitrobenzyl bromide (2b) (4.500 g,16.30 mmol) in anhydrous DMF (40 mL) was added dropwise at roomtemperature to a stirred solution of N-hydroxyphthalimide (3.000 g,18.39 mmol) and N,N-diisopropylethylamine (DIEA, 3.40 mL, d=0.742 g/mL at 25 C, 19.5 mmol) in anhydrous DMF (40 mL), underN2. The reaction mixture was heated to 70 C (over 30 min) and wasstirred at 70 C for 7.5 h. The reaction mixture was allowed to cool toroom temperature and was then poured into water (300 mL). Theaqueous layer was extracted with ethyl acetate (3 × 150 mL). A yellowsolid precipitated between the aqueous and organic phases, which wasseparated by fflltration. This yellow solid was washed with ethyl acetate(100 mL) and dried under vacuum, to yield pure title compound 3b(3.56 g) as a yellow solid. The combined organic extracts were driedover MgSO4, filtered and concentrated in vacuo to afford a yellow solid.This crude product was purified by column chromatography (silica gel/30:70 ethyl acetate-petroleum ether) to obtain a second fflraction offl thetitle compound 3b (1.95 g). Overall, the title compound 3b was obtainedas a yellow powder (5.51 g, 94%). m.p. 199-200 C. 1H NMR(400 MHz, DMSO-d6) delta 7.84 (s, 4 H), 7.68 (s, 1 H), 7.53 (s, 1 H), 5.55 (s,2 H), 3.89 (s, 3 H), 3.88 (s, 3 H). 13C NMR (101 MHz, DMSO-d6) delta 163.12, 152.74, 148.32, 140.46, 134.81, 128.51, 125.01, 123.28,112.89, 108.12, 75.54, 56.29, 56.11. HRMS m/z (DART) calculated forMH+ 359.0874, found 359.0874. |
Tags: 524-38-9 synthesis path| 524-38-9 SDS| 524-38-9 COA| 524-38-9 purity| 524-38-9 application| 524-38-9 NMR| 524-38-9 COA| 524-38-9 structure
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