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CAS No. : | 2051-49-2 | MDL No. : | MFCD00009509 |
Formula : | C12H22O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PKHMTIRCAFTBDS-UHFFFAOYSA-N |
M.W : | 214.30 | Pubchem ID : | 74918 |
Synonyms : |
|
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3265 |
Hazard Statements: | 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 |
---|---|---|
94% | at 220℃; for 2h; | 4 4.1.1. 1,4-Diacetylpiperazine-2,5-dione (4a) General procedure: A mixture of glycine anhydride 1.50 g (13 mmol) and acetic anhydride (15 ml) was heated at 220 °C (oil bath temperature) for 2 h. The resulting solution was then cooled and an excess of acetic anhydride was removed under reduced pressure. The crude product was crystallized from n-hexane-ethyl acetate (1:1) Yield: 3.62 g (79%) of a bright yellow crystals. NMR and IR spectra of the product were identical with those of an authentic sample [34]. |
With pyridine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane at 80℃; for 5h; | |
30% | With water; sodium carbonate; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 60℃; for 12h; | |
97 % Chromat. | With palladium diacetate; triphenylphosphine In tetrahydrofuran for 16h; |
With sodium dodecyl-sulfate; potassium carbonate In water at 60℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Stage #1: N-(phenylsulphonyl)-3-methylindole With sec.-butyllithium In tetrahydrofuran; cyclohexane at -70 - 20℃; for 6h; Stage #2: n-hexanoic anhydride In tetrahydrofuran; cyclohexane at -70℃; | |
75% | Stage #1: N-(phenylsulphonyl)-3-methylindole With sec.-butyllithium In tetrahydrofuran; cyclohexane at -70 - 20℃; for 3h; Stage #2: n-hexanoic anhydride In tetrahydrofuran; cyclohexane at -70℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With P(p-CH3OC6H4)3 In tetrahydrofuran; water at 60℃; for 16h; | |
With palladium diacetate; triphenylphosphine In water; toluene at 55℃; for 3h; Inert atmosphere; Overall yield = 80.3 %; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | at 20℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89.2% | With pyridine at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With perchloric acid In toluene for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine | 37 Hexanoic acid, 4-tetradecylphenol ester EXAMPLE 37 Hexanoic acid, 4-tetradecylphenol ester A mixture of 43.5 g of 4-tetradecylphenol, 34.8 g of hexanoic anhydride and 120 ml of pyridine was stirred for 3 days, then quenched with water and extracted with chloroform. The chloroform extract was washed several times with aqueous sodium bicarbonate, dried and the solvents removed. The residue was recrystallized from ether-methanol, giving 53.2 g of the desired compound. | |
With pyridine | 37 Hexanoic acid, 4-tetradecylphenyl ester EXAMPLE 37 Hexanoic acid, 4-tetradecylphenyl ester A mixture of 43.5 g of 4-tetradecylphenol, 34.8 g of hexanoic anhydride and 120 ml of pyridine was stirred for 3 days, then quenched with water and extracted with chloroform. The chloroform extract was washed several times with aqueous sodium bicarbonate, dried and the solvents removed. The residue was recrystallized from ether-methanol, giving 53.2 g of the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; In benzene; | Part A A mixture of 3.04 parts of <strong>[578-39-2]4-hydroxy-2-methylbenzoic acid</strong>, 8.57 parts of hexanoic anhydride, one drop of concentrated sulfuric acid and 3 parts by volume of benzene were refluxed for 15 minutes when the mixture was poured over ice and stirred for 10 minutes. The mixture was extracted three times with 100 parts by volume of chloroform. The combined extracts were dried over magnesium sulfate and the solvent evaporated to obtain 4-hexanoyloxy-2-methylbenzoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | at 20 - 100℃; for 17h; | 3 EXAMPLE 3 This example illustrates the preparation of camptothecin 10,20-di-O-hexonate (CY4). To a round-bottomed flask was added 10-hydroxycamptothecin (1.8 g, 4.94 mmol), hexanoic anhydride (50 mL), and followed by adding concentrated sulfuric acid (9 drops) dropwise at room temperature. The reaction mixture was stirred at 100° C. for 17 h. After cooling to room temperature, the mixture was poured into 300 mL petroleum ether portion by portion while stirring. After stirring for about 1 h, the crude product precipitated was collected by vacuum filtration. The crude product was partitioned with DCM (250 mL) and 5% NaHCO3 (80 mL), brine. The organic layer was washed with brine (1*100 mL) and dried over anhydrous MgSO4, filtered and concentrated in vacuo. The residue was purified by flash silica gel column chromatography (THF in DCM, 5-10%) to afford a white solid (2.38 g, 86%). Anal. Calcd for (C32H36N2O7+H)+ and (C32H36N2O7+Na)+: 561 and 583. Found: 561 and 583. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: phthalic anhydride; 2-sec-butylphenol; ortho-cresol With methanesulfonic acid at 100 - 105℃; for 20h; Stage #2: With sodium hydroxide In water at 0 - 60℃; Stage #3: n-hexanoic anhydride In water at 50 - 90℃; | 4 A 2 liter flask fitted with stirrer, thermometer and heating mantel is charged with 100 grams of Phthalic anhydride, 110 grams of methanesulfonic acid, and 98.8 grams of o-cresol and 45.8 grams of o-sec-butylphenol. The mixture is stirred and heated to 100-105° C. for 20 hours. The reaction mixture is then drowned into 800 grams of ice and water mixture. The pH of the reaction mixture is then adjusted to 9-10 by addition of 25% sodium hydroxide while maintaining a temperature below 60° C. Aromatic 200, 300 grams, is now added to the aqueous suspension of the mixture of phthaleins. The reaction mixture is made highly alkaline by addition of 225 grams of 25% sodium hydroxide and then esterified by slow addition of 321 grams n-hexanoic anhydride maintaining a temperature below 50° C. and a pH of 10 or higher. The reaction mixture is then stirred till esterification is complete, as determined by thin layer chromatography. The reaction mixture is then heated to 90° C. and transferred to a separatory funnel where the layers are allowed to separate. The lower aqueous phase is removed and discarded while the upper organic phase containing the mixture of esterified phthaleins is dried free of water by heating it under vacuum to a temperature of 120° C. The dried product is further diluted with Aromatic 200 to a weight of 1000 grams. The product is then filtered to remove any suspended insoluble material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: phthalic anhydride; 2-sec-butylphenol; ortho-cresol With methanesulfonic acid at 100 - 105℃; for 20h; Stage #2: With sodium hydroxide In water at 0 - 60℃; Stage #3: n-heptanoic anhydride; n-hexanoic anhydride In water at 50 - 90℃; | 5 100 grams of phthalic anhydride, 110 grams of methanesulfonic acid, and 98.8 grams of o-cresol and 45.8 grams of o-sec-butylphenol were stirred and heated to 100-105° C. for 20 hours. The reaction mixture is then drowned and the pH of the reaction mixture is adjusted to 9-10 by addition of 25% sodium hydroxide while maintaining a temperature below 60° C. Aromatic 200, 300 grams, is now added to the aqueous suspension of the mixture of phthaleins. The reaction mixture is made highly alkaline by addition of 225 grams of 25% sodium hydroxide and then esterified by slow addition of a mixture of 171 grams n-heptanoic anhydride and 160.5 grams of hexanoic anhydride while maintaining a temperature below 50° C. and a pH of 10 or higher. When esterification is complete, the reaction mixture is then heated to 90° C. and transferred to a separatory funnel where the layers are allowed to separate. The lower aqueous phase is removed and discarded while the upper organic phase containing the mixture of esterified phthaleins is dried free of water by heating it under vacuum to a temperature of 120° C. The dried product is further diluted with Aromatic 200 to a weight of 1000 grams. The product is then filtered to remove any suspended insoluble material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | In acetonitrile at 20℃; for 7.5h; Enzymatic reaction; | 11 4-Hydroxybenzyl alcohol (2b) (500 mg; 4.03 mmol) was dissolved in 10 mL of acetonitrile. Hexanoic anhydride (1.12 mL; 4.83 mmol; 1.2 equiv) was added followed by Novozyme 435 (120 mg). The mixture was stirred at ambient temperature for 7.5 h to almost completely convert 2b to 1 h according to HPLC analysis. The mixture was filtered and the filtrate was concentrated at reduced pressure at ambient temperature. The residue was dissolved in ethyl acetate and washed with saturated aqueous sodium bicarbonate solution (3×10 mL). The organic solution was dried with magnesium sulfate and concentrated to afford 1 h (832 mg; 93%) as a colorless oil. This compound was a potent inhibitor of tyrosinase (EC50 0.049 mM), and was a better inhibitor than 2b (EC50 0.19 mM)(see Table 1).1H NMR (DMSO-d6) δ 9.49 (s, 1H); 7.17-7.14 (m, 2H); 6.76-6.71 (m, 2H); 4.94 (s, 2H); 2.28 (t, 2H, J=7.42 Hz); 1.56-1.46 (m, 2H); 1.31-1.21 (m, 4H); 0.83 (m, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With dmap In N,N-dimethyl-formamide | |
With dmap In N,N-dimethyl-formamide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | Stage #1: allomaltol With trimethylamine In tetrahydrofuran for 0.0833333h; Stage #2: n-hexanoic anhydride at 20℃; | Synthesis of 5-hydroxy-2-methyl-4H-pyran-4-one esters Preparation of 6-methyl-4-oxo-4H-pyran-3-yl hexanoate: Allomaltol (600 mg; 4.76 mmol) was weighed out into a round bottom flask (100 ml) containing a stir-bar. The contents were diluted with anhydrous THF (~20 ml) and stirred (~5 min) to afford a solution. Next, trimethyl amine (833 μl; 6.33 mmol; 1.33 equiv.) was added drop-wise and the contents stirred (~5 min). Hexanoic anhydride (1030 μl; 954 mg; 4.45 mmol) was then added drop-wise, capped and stirred at room temperature. The reaction was monitored via silica gel TLC. Once complete, the reaction mixture was concentrated under reduced pressure and the contents purified by silica gel chromatography to afford 760 mg of light yellow crystalline product (3.39 mmol; 76% yield). This compound was found to have an EC50 of 354 μM.1H NMR (DMSO-d6) δ 8.39 (s, 1H; 2-H); 6.35 (s, 1H; 5-H); 2.54-2.52 (t, 2H); 2.29 (s, 3H; 6-CH3); 1.62-1.58 (p, 2H); 1.35-1.24 (m, 4H); 0.89-0.86 (t, 3H; -CH3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With Novozyme 435 In 2-methyltetrahydrofuran at 20℃; for 24h; Molecular sieve; Enzymatic reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | dmap; In N,N-dimethyldecanoamide; at 25℃; for 48h;Inert atmosphere;Product distribution / selectivity; | Example 1; Synthesis of acyclovir hexanoate using N,N-dimethylamide of decanoic acid Under argon atmosphere, acyclovir (25 mM) and hexanoic anhydride (75 mM) were placed in 1 200 ml 3-necked flask and 3.5 ml of the solvent N,N-dimethyldecanoamide were added. Once 2 mM of the catalyst 4-N,N-dimethylaminopyridine were added, the mixture was stirred at 25C for 48h. Subsequently the reaction mixture was washed with water to remove the unreacted acid and anhydride. The yield obtained as the isolated product was 90%. The ester was characterized by NMR, IR and TLC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With dmap In tetrahydrofuran at 20℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 140℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
34% | With pyridine; at 20℃;Inert atmosphere; | General method: Benzimidazole-2-thiol (7) (1 eq) and pertinent acid chloride or acid anhydride (1.1 eq) were dissolved in pyridine (4.4 eq) under a nitrogen atmosphere. The reaction mixture was stirred overnight at room temperature. After quenching with water (10-25 ml), ethyl acetate (30-45 ml) was added. The organic phase was extracted with 3M hydrochloric acid (3 × 25 ml), dried over magnesium sulfate and concentrated under reduced pressure. The crude product was purified as stated below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | In water for 12h; Reflux; | General procedure for the preparation of 1,2,4-oxadiazole 3 General procedure: The amidoxime (10 mmol) and anhydride (11 mmol) was added to water (20 mL) and the solution was stirred for 12 h at reflux. After stirring, the reaction mixture was washed with diethyl ether (3x50 mL). The resulting mixture was subjected to column chromatography on silica gel with EtOAc/n-hexane (1:9) and evaporation of the solvent under reduced pressure gave pure products in 35-93% yields. All products gave satisfactory spectral data in accord with the assigned structures. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: aripiprazole With n-butyllithium; diisopropylamine; lithium diisopropyl amide In 2-methyltetrahydrofuran; hexanes at -78 - 65℃; for 0.166667h; Stage #2: n-hexanoic anhydride In 2-methyltetrahydrofuran; hexanes at -78 - 20℃; Inert atmosphere; | 10 To a stirred solution of diisopropylamine (1.26 mL, 8.92 mmol) in 2-methyltetrahydrofuran (40 mL) at -7° C. was added 1.47 M butyl lithium in hexanes (6.07 mL, 8.92 mmol) dropwise keeping the temperature between 0° C. and 5° C. After stirring at -7° C. for 20 minutes the reaction was cooled to -78° C. A suspension of aripiprazole (2 g, 4.46 mmol) in 2-methyltetrahydrofuran (40 mL) was added to the lithium diisopropylamide (LDA) solution keeping the temperature below -65° C. After 10 minutes hexanoic anhydride (2.58 mL, 11.15 mmol) was added dropwise and the reaction stirred at -78° C. under argon gas. After 2.5 hours the reaction was allowed to warm to room temperature (removal of bath). After a further 40 minutes the reaction was quenched with saturated aqueous NH4Cl (50 mL) and diluted with ethyl acetate (100 mL). The aqueous layer was extracted with ethyl acetate (2×50 mL) and the combined organics washed with water (50 mL), saturated aqueous NaHCO3 (3×50 mL), brine (50 mL) and dried over MgSO4. After filtration, the volatiles were removed. The crude mixture was purified by silica chromatography eluting with 1% methanol (1:1 ethyl acetate/dichloromethane). This material was further purified by partitioning between ethyl acetate (50 mL) and sat. aqueous NaHCO3 (50 mL). The organic layer was washed with sat. aqueous NaHCO3 (2×50 mL), brine (50 mL) and dried over MgSO4. After filtration, the volatiles were removed to give Compound 4, 0.95 g.1H-NMR (300 MHz, CDCl3) δ 7.18-7.12 (2H, m), 7.12-7.05 (1H, m), 6.99-6.92 (1H, m), 6.81 (1H, d), 6.66 (1H, dd), 3.95 (2H, t), 3.13-3.01 (4H, bs), 2.97 (2H, t), 2.87-2.78 (2H, m), 2.74-2.57 (6H, m), 2.48 (2H, t), 1.87-1.64 (6H, m), 1.43-1.29 (4H, m), 0.90 (3H, m). m/z [M+H] 546.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 61% 2: 12% | Stage #1: n-hexanoic anhydride; D-myo-inositol With triethylamine; lithium chloride In N,N-dimethyl acetamide at -15℃; for 1.16667h; Stage #2: With pyridine; chloro-trimethyl-silane In methanol; N,N-dimethyl acetamide at 20℃; for 3h; Stage #3: With trifluoroacetic acid In methanol; chloroform at 20℃; for 2h; | 4.4 Representative procedure for synthesis of 1-O-substituted dl-myo-inositol: synthesis of dl-1-O-benzoyl-myo-inositol (16a) General procedure: To a solution of 1 (96 mg, 0.54 mmol), LiCl (400 mg, 9.44 mmol) and triethylamine (225 mg, 2.22 mmol) in DMA (5 mL) cooled at -23 °C was slowly added benzoyl chloride (117 mg, 0.83 mmol), and the mixture was stirred for 2 h at the same temperature and then methanol was added. After 10 min, TMSCl (2 mL) and pyridine (4 mL) were added, the mixture was stirred for 3 h at rt, cooled to 0 °C, and then H2O (0.1 mL) was added. After being stirred for 10 min, the solution was partitioned to AcOEt and H2O layers. The organic solution was washed with H2O (×3), 0.5 N HCl solution, H2O, saturated NaHCO3 solution, H2O, and then brine, dried (MgSO4), filtered and then evaporated. The residue was dissolved in CHCl3 (1 mL) and MeOH (2 mL), and CF3CO2H (one drop) were added. The solution was stirred for 2 h at rt, and all the volatile materials were distilled off under reduced pressure (1.0 mmHg). The residue was subjected to a column chromatography on silica gel (MeOH/CHCl3 1:4) to give crystalline 1-O-benzoate 16a (120 mg, 78%) and 11a (29 mg, 13%). Rf 0.3 (MeOH/CHCl3 1:4); mp 194-195 °C (MeOH/hexane);40 1H NMR (270 MHz, DMSO-d6+D2O) δ 3.07 (1H, t, J=9.7 Hz), 3.30 (1H, t, J=9.7 Hz), 3.42 (1H, t, J=9.7 Hz), 3.94 (1H, t, J=9.7 Hz), 3.94 (1H, br), 4.65 (1H, dd, J=9.7 and 2.4 Hz), 7.49 (2H, t, J=7.4 Hz), 7.62 (1H, t, J=6.2 Hz), 7.99 (2H, d, J=8.4 Hz); 13C NMR (100 MHz, D2O) δ 69.93, 70.44, 70.75, 72.21, 74.10, 74.44, 128.74 (2C), 128.94 (2C), 129.64, 134.05, 167.81; IR (KBr) 3500 (sharp), 3425 (broad), 3330 (broad), 3240 (broad), 1705, 1688 cm-1; LRMS (FAB+, m-nitrobenzyl alcohol) m/z 285 [M+1]; Anal. Calcd for C13H16O7: C, 54.66; H, 5.60. Found: C, 54.93; H, 5.67. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | Stage #1: n-hexanoic anhydride; D-myo-inositol With dibutyltin dipivalate; triethylamine; lithium chloride In N,N-dimethyl acetamide at 0℃; Stage #2: With pyridine; chloro-trimethyl-silane In N,N-dimethyl acetamide at 0 - 20℃; for 2h; Stage #3: With trifluoroacetic acid In methanol; chloroform at 20℃; for 2h; | 2.4 4.2.3 Synthesis of 1,3-di-O-hexanoyl-myo-inositol (14b) in the presence of dibutyltin dipivalate General procedure: To a DMA (1 mL) solution of 1 (100 mg, 0.55 mmol) and LiCl (80 mg, 1.89 mmol) were added triethylamine (281 mg, 2.78 mmol) and dibutyltin dipivalate (24 mg, 0.05 mmol), the mixture was cooled at 0 °C, and then hexanoic anhydride (173 mg, 1.33 mmol) was added slowly. The mixture was stirred for 2.5 h, TMSCl (1 mL, 7.82 mmol) and pyridine (2 mL) were added at the same temperature, then the reaction was continued at rt for 2 h. The resulting mixture was cooled at 0 °C, a few drops of water was added, and stirring was continued for 10 min. After addition of ethyl acetate, the organic layer was washed sequentially with H2O (×2), 1 N HCl, H2O, saturated aqueous NaHCO3, H2O, and brine, tried over MgSO4, and concentrated. The residue in chloroform (2 mL) and methanol (4 mL) was mixed with two drops of trifluoroacetic acid, the mixture was stirred for 2 h at rt, and then volatile materials were distilled off under reduced pressure. The residue was purified by a flash column chromatography (MeOH/CHCl3 1:15) to furnish 14b (180 mg, 86%). Rf 0.4 (MeOH/CHCl3 1:10); mp 145-147 °C (AcOEt/Hexane); 1H NMR (270 MHz, CDCl3) δ 0.90 (6H, t, J=6.6 Hz), 1.28-1.34 (8H, complex), 1.65 (4H, quint, J=7.3 Hz), 2.37 (2H, dt, J=14.6 and 7.3 Hz) 2.43 (2H, dt, J=14.6 and 7.3 Hz), 3.51 (1H, t, J=9.5 Hz), 3.98 (2H, t, J=9.5 Hz), 4.23 (1H, t, J=2.4 Hz), 4.87 (2H, dd, J=9.5 and 2.4 Hz); 13C NMR (100 MHz, CDCl3) δ 13.89 (2C), 22.31 (2C), 24.49 (2C), 31.24 (2C), 34.06 (2C), 69.23, 70.52 (2C), 72.79 (2C), 74.77, 173.54 (2C); IR (KBr) 3503 (sharp), 3312 (broad), 1737, 1720 cm-1; Anal. Calcd for C18H32O8: C, 57.43; H, 8.57. Found: C, 57.21; H, 8.85. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | In neat (no solvent); at 80℃; for 0.0833333h;Green chemistry; | A mixture of compound 3b (1.47 mmol), hexanoic anhydride (1.77 mmol) and HClO4-SiO2 (5 mol %) was stirred at 80 C for 5 min. After completion of the reaction as indicated by TLC, the mixture was cooled to room temperature, diluted with dichloromethane (5 mL) and the catalyst was allowed to settle down. Then the reaction mixture was filtered, washed with dichloromethane (5 mL), and the combined organic layers were washed with saturated aq. NaHCO3 and water. The obtained organic layer was dried over anhy.Na2SO4 and concentrated under reduced pressure to get crude compound. The crude was then purified by column chromatography on silica gel using hexane/EtOAc (7:3) as eluents to get pure compound 5h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46.1% | To a 250 ml round-bottom flask was added 5 grams (20.8 mmoles) of <strong>[83280-65-3]2-acetyl-naphtho[2,3-b]furan-4,9-dione</strong> (prepared as described in example 1), 100 ml of dimethylformide, 14.6 ml of triethylamine (104.2 mmol), 5 grams (78.1 mmol) of zinc powder, 1 gram of tetrabutylammonium bromide, and 18.1 grams (104.2 mmol) of sodium hydrosulfite. The mixture was isolated from air by nitrogen atmosphere or by sealing from air, and stirred vigorously at room temperature for 20 minutes. Then, 19.2 grams (83.3 mmoles) of caproic anhydride was added dropwise with syringe in 30 minutes, and the resulting mixture was stirred vigorously at room temperature for additional 5 hours. The reaction mixture was filtered, and the solid was washed with 150 ml of ethyl acetate three times. The combined filtrate was transferred into a separatory funnel, washed with 150 ml of 3% citric acid aqueous solution twice, and the resulting aqueous phases were combined and reversely extracted with 100 ml of ethyl acetate. The combined organic phases was washed with 200 ml of water four times, and then dried with anhydrous sodium sulfate. The organic solution was filtered and evaporated to dryness under reduced pressure. The residue was crystallized in ethanol. 4.2 grams (9.59 mmoles, yield 46.1%) of product was obtained and characterized by 1H NMR and mass spectrum. 1H NMR (in CDCl3) delta 0.89-0.93 (t, J=7, 6H), 1.45-1.61 (m, 8H), 1.91-2.01 (m, 4H), 2.65 (s, 3H), 2.83-2.91 (m, 4H), 7.46 (s, 1H), 7.51-7.61 (m, 2H), 7.99-8.02 (m, 2H). Mass (M+H) is 439. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With boron trifluoride diethyl etherate at 90℃; for 16h; | 2.1 General procedure for the preparation of acylphenols 2a - 2f and 8a-8f General procedure: 2, 4-dihydroxytoluene (7) was synthesized according to our previously reportedprocedures[1]. To a solution of resorcinol (1) or 2,4-dihydroxytoluene (7) (10 mmol) inBF3.Et2O (12 mL) was added anhydride (20 mmol). The reaction mixture was stirred for 16 hat 90 oC and . After cooling, the mixture was neutralized with 100 mL saturated aqueousNaHCO3 and diluted with 200 mL ethyl acetate (EA). The combined organic phase wasfiltered, extracted with EA (3 x 30 mL), dried over anhydrous MgSO4 and concentrated invacuo. The crude product was purified by CC on silica gel eluting with PE-EA (15: 1 - 5: 1)to afford compounds 2a - 2f, 8a - 8f. |
76% | With boron trifluoride diethyl etherate at 90℃; for 2h; | GeneralSynthetic Procedure for Compounds 2a-2h bymethod A General procedure: Amixture of 2,4-dihydroxytoluene (124 mg, 1 mmol), respective acid anhydride(1.2 mmol) andborontrifluoride-diethyl ether (5 mL) was refluxed at 90 °C for 2 h. Reactionmixture was poured in crushed ice and stirred for 10 min and then extractedwith ethyl acetate. Ethyl acetate layer was washed with brine solution andfinally dried over anhydrous sodium sulphate. Solvent was removed under reducedpressure and crude product was purified by silica gel column chromatography(200-300 mesh) using petroleum ether and EtOAc (15:1, v/v) as eluent to givetarget compounds. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With dmap In dichloromethane for 3h; | General procedure: α-Amyrin (1), β-amyrin (2), and lupeol (3) derivatives were synthesized by theaddition of the appropriate anhydride (0.032 mmol, 9 equiv) and DMAP(0.021 mmol, 2 equiv) to 1, 2 or 3 (0.011 mmol) in dichloromethane (1.0 mL)and reacted for three hours without refluxing. Column chromatography offormed product was performed to give the expected pure compounds. TLC wasperformed on silica gel 60 F254 plates (Merck) and anisaldehyde-sulfuricacid’s reagent was used. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With polymer-bound scandium triflate (PS-Sc(OTf)3); In neat (no solvent); at 60℃; for 24.0h;Green chemistry; | General procedure: para-Methane-3,8-diol (3, 5.0 g, 0.029 mol) and an appropriatemolar equivalent of acid anhydride were transferred into thereactor concurrently. Both reagents were stirred and heated at60 Cfor 10 minutes. The homogeneous mixture was achievedand 0.3 g of polymer-bound scandium triflate (PS-Sc(OTf)3)catalyst was added into the reaction mixture. The reaction washeated at the appropriate temperature for 24 hours, while followed by sampling at an hourly interval. Upon the completionof the reaction, the catalyst was separated from the product mixture by filtration and the acid byproduct was removed byvacuum distillation. The obtained crude sample was subsequently purified by column chromatography hexane/EtOAc(98:2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88.1% | With polymer-bound scandium triflate (PS-Sc(OTf)3); In neat (no solvent); at 60℃; for 24.0h;Green chemistry; | General procedure: para-Methane-3,8-diol (3, 5.0 g, 0.029 mol) and an appropriatemolar equivalence of acid anhydride were transferred into thereactor concurrently. Both reagents were stirred and heated at60 Cfor 10 minutes. The homogeneous mixture was achievedand 0.3 g of polymer-bound scandium triflate (PS-Sc(OTf)3)catalyst was added into the reaction mixture. The reaction wasstirred 60 Cfor 24 hours, while followed by sampling at anhourly interval. Upon the completion of the reaction, the catalyst was separated from the product mixture by filtration and theacid was removed by distillation. The obtained crude samplewas purified by column chromatography hexane/EtOAc (98:2).The colourless oily products were analysed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 60% 2: < 20 %Chromat. | With rhizopus oryzae lipase In tetrahydrofuran at 45℃; for 24h; regioselective reaction; | Regioselective Rhizopus oryzae Lipase (ROL)-Mediated Acylation Reaction on 7,8-Dihydroxy-4-methylcoumarin (1). General procedure: To a dried round bottom flask, 7,8-dihydroxy-4-methylcoumarin (1) (2 mmol) was added, followed by the addition of dry THF (25 mL). To the solution, acid anhydride 4a-4f (2 mmol) was slowly added with continuous stirring. Further, lipase from Rhizopus oryzae (500 mg) was carefully added into the stirring reaction mixture. The reaction mixture was allowed to shake in an incubator shaker at 45 °C and was regularly monitored on TLC using 1:9 methanol:chloroform as solvent system. On completion of the reaction, the enzyme was filtered off and washed twice with methanol (2 x 10 mL). The solvent was evaporated in vacuo and the crude 8-acyloxy-7-hydroxy-4-methylcoumarins 3a-3f thus obtained were purified using column chromatography with chloroform/methanol as the eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.9 g | Stage #1: 2.3-dihydrobenzofuran; n-hexanoic anhydride With zinc(II) chloride at 100℃; for 4h; Stage #2: With palladium on activated charcoal; hydrogen at 140℃; for 7h; | 1.a a) Synthesis of 5-n-hexyl-2,3-dihydrobenzofuran The compound was prepared following the procedure reported in US 6,342,613 starting from 109.3 g (0.5 mol) of hexanoic anhydride (purity 98%), 120.1 g (1.0mol) of 2,3-dihydrobenzofuran and 6.8 g (0.05 mol) of zinc chloride. The reaction was carried out at 100°C for 4 hrs, cooled down to room temperature, washed with acidic water and the organic phase separated off. The organic phase was washed twice with water, dried on anhydrous sodium sulphate, filtered, distilled u.v (55°C / 150 Pa) and subsequently at 133°C/30 Pa, obtaining 107.2 g of a yellow oil product, that was hydrogenated on Pd/C at 140°C/0.6MPa for 7 hrs. After filtration of the catalyst, 92.9 g of an oil product was obtained whose NMR (1H and 13C) and GC-MS analyses conformed to the structure. 1H NMR (400 MHz, CDCl3) δ 0.86-0.90 (m, 3H, CH3), 1.27-1.35 (m, 6H, 3CH2),1.52-1.60 (m, 2H, CH2), 2.51 (t, J=7.81 Hz, 2H,CH2), 3.15 (t, J=8.69 Hz, 2H,CH2), 4.51 (t, J=8.69 Hz, 2H, CH2), 6.68 (d, Jo= 8.20 Hz, 1H, Ar-OH), 6.89 (d, Jo=8.20 Hz, 1H, Ar-OH), 6.99 (5 br, 1H, Ar-OH); 13C NMR (100 MHz, CDCl3): δ 14.06 (CH3), 22.60 (CH2), 28.94 (CH2), 29.80 (CH2), 31.73 (CH2), 31.99 (CH2), 35.36 (CH2), 71.00 (CH2), 108.75 (Ar-OH), 124.76 (Ar-OH), 126.72 (Ar-C), 127.62 (Ar-OH), 134.90 (Ar-C), 158.01 (Ar-C); GC-MS (El) m/z (%): 204 (60) [M+], 146 (3), 133 (100), 149 (100), 115 (4), 91(6), 77 (10). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.7% | Stage #1: donepezil With lithium hexamethyldisilazane In tetrahydrofuran at -78 - 10℃; Inert atmosphere; Stage #2: n-hexanoic anhydride In tetrahydrofuran at -78 - 30℃; | 2 Compound 2: Preparation of Donepezil Hexanoate Donepezil (25.0 g, 65.9 mmol) was added to an 1,000 ml three-neck round-bottom flask (equipped with an argon protection, a thermometer, a mechanical stirrer, and a constant pressure dropping funnel), the air was replaced with nitrogen, and 300 ml of anhydrous tetrahydrofuran was added and stirred to dissolve. Then the system temperature was cooled to -60 to -78° C. Lithium bis(trimethylsilyl)amide (100 ml, 1.0 mol/L, 100 mmol) was added to a constant pressure dropping funnel through a double-ended needle rapidly at once time. After stirring at -60 to -78° C. for 15 to 30 minutes, the temperature was naturally raised to 0 to 10° C. The system temperature was then lowered to -60 to -78° C. Then caproic anhydride (21.4 g, 100 mmol) was dissolved in 100 ml of anhydrous tetrahydrofuran and added to a constant pressure dropping funnel rapidly at once time. After stirring at -60 to -78° C. for 30 minutes, the temperature was naturally raised to room temperature (2030° C.). Examine complete reaction by TLC. The reaction system was placed in an iced water bath and 250 ml of saturated ammonium chloride solution was added dropwise. After completing the dropwise addition, the mixture was transferred to a separatory funnel and removal of the aqueous layer, and then wash once with 250 ml of 20% sodium chloride solution. Wash with 250 ml of saturated sodium chloride solution and then the mixture was transferred to a separatory funnel and removal of the aqueous layer. The organic phase was dried by anhydrous sodium sulfate and the solvent was removed under reduced pressure. 29.3 g of oily substance was obtained (yield: 93%). Insolubles were removed from the oily substance by heating and dissolving in 225 ml of n-heptane and then filtrating. Subsequently, 22.5 ml of ethanol was added and subjected to cooling crystallization. Keep temperature under -5 to -10° C. for 1 hour and then perform filtration. Wash with 50 ml of cold n-heptane/ethanol (10:1) and drain. Perform vacuum drying to obtain 21.0 g of grey solid (yield: 66.7%), with HPLC (aera): 99.08%. (0034) Mass spectra (m/z): [M+H]+=478.4. (0035) 1H-NMR (CDCl3) δ: 7.32-7.31 (4H, d), 7.25-7.27 (1H, m), 6.98 (1H, s), 6.60 (1H, s), 3.89 (6H, s), 3.49 (2H, s), 3.26 (2H, s), 2.86-2.89 (2H, d), 2.60-2.64 (2H, t), 2.28-2.29 (2H, d), 1.91-1.93 (2H, t), 1.81-1.84 (2H, t), 1.65-1.68 (2H, t), 1.20-1.60 (7H, m), 0.95-0.97 (3H, t). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With sulfuric acid at 20 - 100℃; for 15h; | 4 PREPARATION OF CAMPTOTHECIN 10,20-DI O HEXONATE (10) To a round bottomed flask was added 10 hydroxycamptothecin (1.8 g, 4.94 mmol), hexanoic anhydride (50 mL), and a few drops of concentrated sulfuric acid under stirring at room temperature. The reaction mixture was stirred at about 100 °C for overnight (∼15 h). After cooling to room temperature, the mixture was poured into 300 mL petroleum ether portion by portion while stirring. After the mixture was stirred for about 45 min, the precipitates were collected by filtration and partitioned with dichloromethane and 5% NaHCO3. The organic layer was washed with brine, dried over anhydrous Na2SO4, filtered and concentrated in vacuo. The residue was purified by flash silica gel column chromatography eluted with tetrahydrofuran/dichloromethane (5 10%) to afford the desired product as a white solid (2.4 g, 86%). 1H NMR (500 MHz, CDCl3) 0.83 (t, J=7.5 Hz, 3H), 0.92 (t, J=7.0 Hz, 3H), 0.96 (t, J=7.5 Hz, 3H), 1.31 (m, 4H), 1.40 (m, 4H), 1.64 (m, 2H), 1.79 (m, 2H), 2.13 (dq, J=14.0, 7.5 Hz, 1H), 2.26 (dq, J=14.0,7.5 Hz, 1H), 2.48 - 2.39 (m, 2H), 2.63 (t, J=7.5 Hz, 2H), 5.25 (d, J = 3.3 Hz, 2H), 5.38 (d, J=17.2, 1H), 5.64 (d, J=17.2, 1H), 7.18 (s, 1H), 7.55 (dd, J=2.5, 9.1 Hz, 1H), 7.66 (d, J=2.5 Hz, 1H), 8.18 (d, J=9.1 Hz, 1H), 8.31 (s, 1H); Anal. Calcd for (C32H36N2O7 + H)+ and (C32H36N2O7 + Na)+: 561 and 583. Found: 561 and 583. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With sulfuric acid at 100℃; for 2h; | 106 4.1.103 3,4-Dichloro-N-hexanoylbenzamide (119) This compound was synthesized according to the reported procedures with slight modifications.38,39 To a solution of the 3,4-dichlorobenzamide (190mg, 1.0mmol) in hexanoic anhydride (536mg, 2.5mmol) was added conc. H2SO4 (2 drops) and the mixture heated to reflux (100°C) for 2h. The resulting mixture was cooled, quenched with sat. aqueous NaHCO3 and extracted with EtOAc. The organic layers were combined, dried (Na2SO4), and concentrated in vacuo. Purification of the crude mixture by silica gel chromatography (PE/EtOAc=8:1) gave a white semi-solid (680mg). Then the crude product was recrystallized from PE to give the title compound (158mg, 55%). Physical state: white solid; Melting point: 121.2-122.3°C. TLC: Rf=0.43 (PE/EtOAc=8:1). 1H NMR (400MHz, CDCl3) δ 9.66 (s, 1H), 8.10 (d, J=2.1Hz, 1H), 7.85-7.72 (m, 1H), 7.56 (d, J=8.4Hz, 1H), 2.99 (t, J=7.4Hz, 2H), 1.75-1.67 (m, 2H), 1.43-1.28 (m, 4H), 0.98-0.83 (m, 3H). 13C NMR (101MHz, CDCl3) δ 177.6, 164.0, 137.9, 133.6, 132.6, 130.9, 130.3, 127.2, 37.8, 31.4, 23.8, 22.6, 14.0. HRMS (ESI): calcd for C13H15Cl2NO2 [M+H]+ m/z 288.0553, found 288.0552. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With pyridine at 20℃; for 72h; Inert atmosphere; | 2.2.1. Synthesis of the β-cyclodextrin modified It was used the methodology proposed by Hussain and coauthors with some modifications [28]. Where as that every mole of β-CD contains 14 hydroxyl groups available to react with the anhydride, in a proper bottle it was added 0.25 mmol of β-CD, 7 mmol of hexanoic anhydride and 22.7 mmol of pyridine as catalyst. The flask was coupled to a support and kept under magnetic stirring at room temperature. The reaction occurred for 72 h in nitrogen atmosphere and the product was precipitated in cold water, filtered, solubilized in ethanol and re-precipitated in cold water, filtered and dried at room temperature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With dmap; triethylamine; In acetonitrile; at 80℃; for 24h;Inert atmosphere; | General procedure: A mixture of <strong>[52-86-8]haloperidol</strong> (1) (1.0 mmol), acid anhydride (or acidchloride) (2.0 mmol), DMAP (0.1 mmol) and Et3N (5.0 mmol) in CH3CN(10 mL) was stirred at 80 C under argon atmosphere for 1 day. Afteraddition of sat. NaHCO3 solution (5 mL), and the whole was extractedwith AcOEt (50 mL). The organic solution was washed with H2O(5 mL×2) and brine (5 mL×2), and dried over MgSO4 and evaporatedunder reduced pressure. The residue was purified by columnchromatography on SiO2 (ethyl acetate/n-hexane) to give an ester derivative2. The synthesized compounds were confirmed by 1H NMR, 13CNMR and IR analyses. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With zinc In 1,4-dioxane at 120℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With pyridine; dmap at 20℃; | 3.2.1 General procedure for preparation of derivatives 1-5 General procedure: A solution of pyridine (1.0mL), daphnetin (50mg, 0.28 mmoL), DMAP (0.5 equiv.) and an appropriate anhydride (4.0 equiv.) was stirred at room temperature until the starting material disappeared on the TLC. Then the reaction mixture was diluted with 50mL of CH2Cl2 and washed three times with 50mL of 5% HCl and saturated NaHCO3 (3×30mL). After that, the organic layer was dried over anhydrous Na2SO4 and then concentrated under reduced pressure. The residue was purified by column chromatography on the silica gel to access derivatives 1-5. |
Tags: 2051-49-2 synthesis path| 2051-49-2 SDS| 2051-49-2 COA| 2051-49-2 purity| 2051-49-2 application| 2051-49-2 NMR| 2051-49-2 COA| 2051-49-2 structure
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