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CAS No. : | 1071-73-4 | MDL No. : | MFCD00002961 |
Formula : | C5H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JSHPTIGHEWEXRW-UHFFFAOYSA-N |
M.W : | 102.13 | Pubchem ID : | 14066 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 27.51 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.24 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | -0.45 |
Log Po/w (WLOGP) : | 0.35 |
Log Po/w (MLOGP) : | 0.08 |
Log Po/w (SILICOS-IT) : | 0.52 |
Consensus Log Po/w : | 0.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.01 |
Solubility : | 104.0 mg/ml ; 1.02 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.13 |
Solubility : | 139.0 mg/ml ; 1.36 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.78 |
Solubility : | 16.9 mg/ml ; 0.166 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
40.3% | Stage #1: With (hydroxylamino)sulfonic acid In methanol at -78℃; Stage #2: With iodine; triethylamine In methanol for 2 h; Cooling with ice |
5-Hydroxy-2-pentanone (10 g, 0.1 mol) was dissolved in 40 mL of liquid nitrogen and stirred for 3 h at -78 ° C.Hydroxylamine sulfonic acid (15 g, 0.13 mol) was dissolved in methanol and added to the reaction.After the reaction was completed overnight, the white precipitate was removed by filtration. To the ice-cooled reaction mixture, methanol and triethylamine were added.Slowly add iodine until the color of the reaction liquid iodine disappears.After 2 h of reaction, methanol was distilled off, the reaction was extracted with ether and dried over magnesium sulfate. Distillation gave Intermediate 1 (4.5 g, 40.3percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With phosphoric acid; at 200℃; | 100 g (979.1 mmol) of 5-hydroxy-2-pentanone (I) was placed in a 500 ml four-necked flask.Put 10ml of 0.3mol/L phosphoric acid and heat it in an oil bath at 200 C.Atmospheric distillation, collecting a fraction having a distillation temperature of 70-90 C to obtain 4,5-dihydro-2-methylfuran (II).The yield was 95% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.2% | With hydrogenchloride; In water; at 100℃; under 337.534 Torr; for 0.2h; | The 3-acetyl n-propanol used in this example is industrial grade.Density 1.0071,Purity >99%,Boiling point 208 C.Hydrochloric acid pseudo industrial grade,The purity is 31%-32%.Configured to a concentration of 21%.At temperature T=100C,The reaction is carried out under vacuum P=-0.045MPa.The molar ratio of 3-acetyl n-propanol to HCl N=1:2.The number of moles of 3-acetyl n-propanol is 0.2 mol, respectively.0.4mol,0.6mol,0.8 mol,1.2 mol,1.4 mol reaction,Peak at 7.9 minutesThe reaction ended in 12 minutes.The results are shown in the following table:As can be seen from the above table, the method is stable, the yield is basically the same, the repeatability error is <1%, and the moisture content is less than 5%. This method is simple, low cost, and suitable for industrial production. |
130 g | With hydrogenchloride; In water; at 90℃; | In a 1000ml three-necked bottle, add 340g of 20% hydrochloric acid and heat to 90 C.Add 100g of the above acetyl n-propanol dropwise,At the same time, the azeotrope 5-chloro-2-pentanone and dilute acid water were collected by distillation.After the dropwise addition, continue to distill until no organic phase has been distilled off, and leave it to stand for separation,In the organic phase, 130 g of crude 5-chloro-2-pentanone was obtained,Purity 96.1%;The water layer can be applied to the next batch of chlorination reactions. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With pyridine; In dichloromethane; at 10 - 20℃; for 48h; | Step 1: preparation of 4-carbonylpentyl benzoate 5-hydroxy-2-pentone (0.647mol) was dissolved in dichloromethane (400ml), 104 ml (1.294 mol) pyridine was then added. The mixture was cooled to below 10C in an ice-water bath, and then benzoyl chloride (90.15 ml, 0.076mol) was slowly added dropwise maintaining the inside temperature below 10C. It was warmed to room temperature after the addition was completed, and was stirred for 2 days for reacting. After the reaction was completed, the reaction mixture was washed with water, and extracted with dichloromethane. It was dried with anhydrous magnesium sulfate, dichloromethane was concentrated. The product was distilled under reduced pressure with an oil pump, to obtain the intermediate, i.e. 4-carbonylpentyl benzoate, with a yield of 75%. 1H NMR (400 MHz, CDCl3)ae: 2.04-2.06(m, 2H, CH2), 2.15 (s, 3H, CH3), 2.58-2.61 (m, 2H, CH2), 4.29-4.33(m, 2H, OCH2), 7.41-7.44(m, 2H, ArH), 7.53-7.55 (m, H, ArH ), 8.00-8.02 (m, 2H, ArH); 13C NMR (75 MHz, CDCl3)ae: 22.9, 30.0, 39.9, 64.1, 128.4, 129.5, 130.2, 133.0, 166.5, 207.6; Ms(+C, ESI) : M=206, Found 207 (M+1). |
75% | With pyridine; In dichloromethane; at 10 - 20℃; for 48h; | 5-hydroxy-2-pentone (0.647 mol) was dissolved in dichloromethane (400 ml), 104 ml (1.294 mol) pyridine was then added. The mixture was cooled to below 10 C. in an ice-water bath, and then benzoyl chloride (90.15 ml, 0.076 mol) was slowly added dropwise maintaining the inside temperature below 10 C. It was warmed to room temperature after the addition was completed, and was stirred for 2 days for reacting. After the reaction was completed, the reaction mixture was washed with water, and extracted with dichloromethane. It was dried with anhydrous magnesium sulfate, dichloromethane was concentrated. The product was distilled under reduced pressure with an oil pump, to obtain the intermediate, i.e. 4-carbonylpentyl benzoate, with a yield of 75%. 1H NMR (400 MHz, CDCl3)ae: 2.04-2.06(m, 2H, CH2), 2.15 (s, 3H, CH3), 2.58-2.61 (m, 2H, CH2), 4.29-4.33(m, 2H, OCH2), 7.41-7.44(m, 2H, ArH), 7.53-7.55 (m, H, ArH), 8.00-8.02 (m, 2H, ArH); 13C NMR (75 MHz, CDCl3)ae: 22.9, 30.0, 39.9, 64.1, 128.4, 129.5, 130.2, 133.0, 166.5, 207.6; Ms(+C, ESI): M=206, Found 207 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; In 1,4-dioxane; at 60℃; under 30003.0 Torr;Flow reactor; | (2) After the temperature of the reactor is lowered to 60 C, the reaction device is boosted to 4 MPa.Using a high pressure pump to feed the reactor into a 1,4-dioxane solution of 40 wt% levulinol at a feed rate of 2.5 g/h.(reaction mass airspeed 0.8h-1),The reaction materials are periodically sampled after cooling.The liquid sample obtained by the Agilent 7890A/5975C GC-MS was analyzed for the conversion of acetylpropanol and the selectivity of 1,4-pentanediol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With pyridine; hydrogenchloride; In dichloromethane; water; | A. Preparation of 3-Acetylpropyl Acetate To a 1 liter 3-neck round bottom flask equipped with a stirrer, thermometer, condenser and addition funnel, was added 102 grams (1 mole) of 3-acetylpropanol, 125 mls of pyridine and 600 mls of methylene chloride. With ice cooling and good agitation, 78.5 grams (1 mole) of acetyl chloride was added slowly from the addition funnel while holding the temperature at 25 C. or below. Pyridine hydrochloride began coming out of solution about 1/3 of the way through the addition. After the addition was complete, the reaction mixture was stirred an additional 15 minutes at 20-25 C. and then warmed to 40 C. and stirred an hour at 40 C. Then 150 mls of water were added to dissolve the pyridine hydrochloride and the aqueous layer was separated. The organic layer was washed twice with 200 mls of 10% HCl, once with water and saturated sodium bicarbonate solution. The organic layer was dried over anhydrous sodium sulfate, filtered and the methylene chloride stripped off on a rotary evaporator under reduced pressure. The light yellow liquid weighed 104 grams (72% crude yield). The infrared spectrum of the product contained two strong carbonyl bands at 1720 cm-1 and 1745cm-1 and there was no OH band. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With pyridinium chlorochromate; In dichloromethane; at 20℃; for 2h; | To a suspension of pyridinium chlorochromate PCC (6.4 g, 30 mmol) in dichloromethane (25 ml) 3-acetylpropan-1-ol (2.0 g, 20 mmol) is slowly added. The reaction mixture is left under stirring at ambient temperature for 2 hours and is then filtered on a silica gel with ether. The black residue is washed twice with ether and the filtered ether-treated phases are pooled and evaporated. The aldehyde is obtained in the form of dark liquid (80% purity, 84% yield). [0280] NMR 1H (250 MHz, CDCl3) delta, ppm: 9.75 (S, 1H), 2.70 (s large, 4H), 2.14 (s, 3H). |
51% | With pyridinium chlorochromate; In dichloromethane; at 20℃; for 6h; | 4-Oxo-pentanal, 2: To a stirred suspension of pyridinium chlorochromate (538 g, 2.49 mol) in dichloromethane (4000 mL) at room temperature was added dropwise 3-acetyl- 1-propanol (200 g, 1.96 mol) over 5 h. The formed dark mixture was stirred for 1 h at room temperature and then filtered through a pad of silica gel. The silica gel pad was washed with dichloromethane till no product left. The dichloromethane solution was concentrated to afford the crude product as a green liquid. The crude product was purified by distillation under vacuum to afford 4-oxo-pentanal, 2 as clear colorless oil. Yield: 94.6 g (51 %). |
51% | With pyridinium chlorochromate; In dichloromethane; at 20℃; for 6h; | [00576] 4-Oxo-pentanal, 2: To a stirred suspension of pyridinium chlorochromate (538 g, 2.49 mol) in dichloromethane (4000 ml_) at room temperature was added dropwise 3- acetyl-1-propanol (200 g, 1.96 mol) over 5 h. The formed dark mixture was stirred for 1 h at room temperature and then filtered through a pad of silica gel. The silica gel pad was washed with dichloromethane till no product left. The dichloromethane solution was concentrated to afford the crude product as a green liquid. The crude product was purified by distillation under vacuum to afford 4-oxo-pentanal, 2 as clear colorless oil. Yield: 94.6 g (51%). |
51% | With pyridinium chlorochromate; In dichloromethane; at 20℃; for 6h; | To a stirred suspension of pyridinium chlorochromate (538 g, 2.49 mol) in dichloromethane (4000 mL) at room temperature was added dropwise 3-acetyl-1-propanol (200 g, 1.96 mol) over 5 h. The formed dark mixture was stirred for 1 h at room temperature and then filtered through a pad of silica gel. The silica gel pad was washed with dichloromethane till no product left. The dichloromethane solution was concentrated to afford the crude product as a green liquid. The crude product was purified by distillation under vacuum to afford 4-oxo-pentanal, 2 as clear colorless oil. Yield: 94.6 g (51%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With dmap; triethylamine; In dichloromethane; at 0 - 20℃; for 4.5h;Inert atmosphere; | NEt3 (81.9 mL, 587.49 mmol) was added to the stirring solution of TBSCl (23.60 g, 156.66 mmol) in CH2Cl2 (240 mL) at 0 C followed by addition of DMAP (2.4 g, 19.58 mmol). Then the solution of compound 13 (20 g, 195.83 mmol) in CH2Cl2 (60 mL) was cannulated to the stirring mixture at the same temperature. The reaction mixture was stirred for 30 min at 0 C and then brought to room temperature with continued stirring for another 4 h. The reaction mixture was then quenched with saturated aqueous NH4Cl (90 mL) at 0 C. After warming to room temperature, the mixture was extracted with EtOAc (3*250 mL). The combined organic extracts were washed with water (50 mL), brine (50 mL), dried (Na2SO4), filtered and concentrated in vacuo to give the crude product, which was purified by flash chromatography (5% EtOAc/hexane) to give the title compound 14 (37.2 g, 88%) as a colourless oil; Rf (10% EtOAc/hexane) 0.52; numax (neat liquid) 3683, 3616, 3447, 3021, 2962, 2894, 2401, 1712, 1630, 1521, 1473, 1423, 1216, 1097, 1045, 928, 760, 671, 627 cm-1; deltaH (400 MHz, CDCl3) 3.60 (2H, t, J 6.1 Hz), 2.50 (2H, t, J 7.2 Hz), 2.14 (3H, s), 1.80-1.74 (2H, m), 0.88 (9H, s), 0.03 (6H, s); deltaC (100 MHz, CDCl3) 208.9, 62.2, 40.2, 30.0, 27.0, 26.0, 18.4, -5.3; HRMS: MH+, found 217.1614. C11H25O2Si requires 217.1618. |
67% | With 1H-imidazole; In dichloromethane; at 20℃; for 2h;Cooling with ice; | A solution of 5-hydroxypentan-2-one (65.7 mL, 644 mmol) and imidazole (65.7 g, 965 mmol) in DCM (600 mL) was cooled in an ice bath and treated dropwise (by addition funnel) with a solution of TBDMS-C1 (97 g, 644 mmol) in DCM (500 mL) over a 1 hour time period. The ice bath was removed, and the reaction was allowed to come to room temperature and stirring continued for 1 hour. The reaction was washed with IN aqueous HC1 (1 L), water (1 L), then saturated aqueous NaHC03 (1 L) and dried over Na2S04 to yield 5-((tert-butyldimethylsilyl)oxy)pentan-2-one (116.7 g, 67%). |
With 1H-imidazole; In dichloromethane; for 1h;Cooling with ice; | Example 81; (4R* a,S 10a,R*)-8'-(5-chloropyridin-3-vn-4a,-methyl-3 4,.4a l0a,-tetrahvdro-2.5H- spiroroxazole-4, 10'-pyrano Gamma3 ,2-blchromen] -2-amine; Step A:; A solution of 5-hydroxypentan-2-one (65.7 mL, 644 mmol) and imidazole (65.7 g, 965 mmol) in DCM (600 mL) was cooled in an ice bath and treated dropwise by addition runnel with a solution of TBDMS-C1 (97 g, 644 mmol) in DCM (500 mL) over a 1 hour time period. The ice bath was removed, and the reaction was allowed to come to room temperature and stirring continued for 1 hour. The reaction was washed with IN aqueous HC1 (1 L), water (1 L), then saturated aqueous. NaHC03 (1L) and dried over Na2S04. The product, 5- ((tert-butyldimethylsilyl)oxy)pentan-2-one (116.7 g, 67%), was clean enough crude to take forward without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; bromine; hydrazinium sulfate 1.) water, 20 deg C, 72 h, 2.) 4 h, 0 deg C; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: hexaethylphosphorous triamide; 5'-O-(4-4'-dimethoxytrityl)thymidine With diethylammonium tetrazolide In acetonitrile at 25℃; for 0.5h; Stage #2: 5-Hydroxy-2-pentanone In acetonitrile at 20℃; for 6h; Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40.3% | 5-Hydroxy-2-pentanone (10 g, 0.1 mol) was dissolved in 40 mL of liquid nitrogen and stirred for 3 h at -78 C.Hydroxylamine sulfonic acid (15 g, 0.13 mol) was dissolved in methanol and added to the reaction.After the reaction was completed overnight, the white precipitate was removed by filtration. To the ice-cooled reaction mixture, methanol and triethylamine were added.Slowly add iodine until the color of the reaction liquid iodine disappears.After 2 h of reaction, methanol was distilled off, the reaction was extracted with ether and dried over magnesium sulfate. Distillation gave Intermediate 1 (4.5 g, 40.3% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aq. KOH 2: aq. NaOH, NaBH4 / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | p-toluenesulfonic acid monohydrate; In dichloromethane; for 18h;Heating / reflux; | To a suspension of Intermediate 2 (50mg) in anhydrous DCE (10ml) was added 3-acetyl-1-propanol (43l) followed by PTSA (catalytic). The reaction mixture was heated to reflux under a nitrogen atmosphere for 18 hours and then cooled and [CONCENTRATED IN VACUO.] The residue was purified by column chromatography on silica eluting with 5-10% MeOH/DCM to give the title compound as a yellow solid (59 mg, 89%). TLC Rf 0.21 (8% MeOH/DCM). LCMS 318 [M+H] +, RT 1.91 mins.'H NMR 300MHz [(D4-MEOH/CDC13)] 8.20 (1 H, s), 7.92 [(1 H, S),] 7.32 (1 H, s), 6.22 (1 H, s), 3.95 (3H, s), 3.6 (2H, m), 1.65- 1.90 (4H, m), 1.53 (3H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With trifluorormethanesulfonic acid; In dichloromethane; at 20℃;Cooling with ice; Inert atmosphere; | Example 315 Preparation of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyloxy]-1-methylbutyl]-5-methyl-5-[4-(1-methylethoxy)phenyl]imidazolidine-2,4-dione:; a) Preparation of 5-benzyloxy-2-pentanone:; [Show Image] Benzyl trichloroacetimidate (1.85 g) was added to a mixed solution of 5-hydroxy-2-pentanone (500 mg, 4.89 mmol) in dichloromethane (20 mL) in an argon atmosphere at room temperature, and then trifluoromethanesulfonic acid (87 muL) was added in an ice bath. The mixture was returned to room temperature and stirred overnight. After completion of the reaction, a saturated sodium bicarbonate solution was added to the reaction solution in an ace bath, and the pH was adjusted to 8. After extraction with chloroform-water, the organic layer was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane:ethyl acetate = 4:1) to obtain 610 mg of the title compound (yield: 65%) as a pale yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 20℃;Inert atmosphere; | [0546] Into a 100-mL 3 -necked round-bottom flask purged and maintained with an inert atmosphere of nitrogen were placed a solution of <strong>[142266-62-4]2,5,6-trichloronicotinamide</strong> (4.00 g, 17.9 mmol, 1.00 equiv) in DMF (30 mL) and 5-hydroxypentan-2-one (2.00 g, 19.6 mmol, 1.10 equiv). This was followed by the addition of sodium hydride (470 mg, 19.58 mmol, 1.10 equiv) in portions at 0 C. The resulting solution was stirred overnight at room temperature. The reaction was then quenched by the addition of 40 mL of water. The solid was collected by filtration and dried in an oven under reduced pressure. This resulted in 2.31 g (40%>) of 5,6-dichloro-2-(4- oxopentyloxy Nicotinamide as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With pyrrolidine; acetic acid; In toluene; at 80℃; for 18h; | A thick walled glass pressure tube plus stir bar was charged with 5- hydroxypentan-2-one (15.3 g, 150 mmol), l-(5-bromo-2-hydroxyphenyl)ethanone (21.5 g, 100 mmol), and toluene (100 mL). Then, pyrrolidine (8.21 mL, 100 mmol) was added, followed by acetic acid (5.72 mL, 100 mmol). The mixture was heated to 80C for 18 hours with stirring. After cooling to room temperature, the mixture was partitioned between EtOAc (100 mL) and aqueous IN HC1 (100 mL). The phases were separated. The aqueous phase was re-extracted with EtOAc (50 mL), and then carefully shook organic phases with aqueous saturated NaHC03 (100 mL; gas evolution, vent separatory funnel cautiously). The organic phases were washed with brine (100 mL), dried (MgS04), filtered, and concentrated. The crude was purified by Biotage Flash 65 silica gel chromatography, eluting with 25%-2:l EtOAc/hexanes to yield 6-bromo-2-(3-hydroxypropyl)-2-methylchroman-4-one (15.8 g, 50%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50.5% | With toluene-4-sulfonic acid; In ethanol; at 78 - 85℃; for 3h; | A mixture ofN?-benzhydrylidene-N-[2-(3,4-dihydro- 1H-isoquinolin-2-yl)-pyridin-3-ylj -hydrazineca rboxylic acid tert-butyl ester, hydrochloric acid (3.8 g, 36.8 mmol) prepared in Step 1, 5-hydroxy-2-pentanone (2.5 g, 24.5 mmol), and ethanol (15.0 mL) was stirred at7885C for 3 hours. The reaction mixture was cooled to 2030C and then concentrated under reduced pressure to discard the solvent. Dichloromethane (25.0 mL) and purified water (25.0 mL) were added to the reaction mixture under stirring. The separated organic layer was washed with a sodium hydrogen carbonate solution (25.0 mL) and then concentrated under reduced pressure to discard the solvent. The resulting residue was purified with chromatography (hexane: ethyl acetate = 5 : 1, v/v) to give 1.9 g of the titled compound. (Yield: 50.5%)1H-NMR(400MHz, CDC13) oe 8.18(s, 1H), 7.93(d, 1H), 7.15-7.19(m, 4H), 7.09(d, 1H), 4.59(s, 2H), 3.83(t, 2H), 3.70(t, 2H), 3.10(t, 2H), 2.93(t, 2H), 2.44(s, 3H)Step 3: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25.2% | With 1H-imidazole; In dichloromethane; at 0 - 20℃; for 12h;Inert atmosphere; | In a 100 mL round bottom flask, a solution of 5-hydroxypentan-2-one (5.0 g, 49.01 mmol) and imidazole (8.33 g, 122.5 mmol) in DCM (50 mL) was treated with TBDPSC1 (16.16 g, 58.80 mmol) at 0C under N2 atmosphere. The resulting reaction mixture was stirred at RT for 12 h. Upon completion of reaction (TLC), the reaction mixture was quenched with water and extracted with DCM (2 xlOO mL). The organic extract was separated and dried over anhydrous Na2S04. The solvent was removed under reduced pressure. The residue obtained was purified by silica gel column chromatography (elution, 100% hexanes) to afford the title compound. Yield: 4.2 g (25.2%). (0628) 1H NMR (300 MHz, CDC : delta 7.73-7.64 (m, 4H), 7.42-7.35 (m, 6H), 3.66 (t, J = 6.0 Hz, 2H), 2.54 (t, J = 7.2 Hz, 2H), 2.13 (s, 3H), 1.90-1.73 (m, 2H), 1.04 (s, 9H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With iron(III) sulphate monohydrate; In ethanol; at 50℃; for 10h; | General procedure: Indole (1.17g, 10mmol), substrate (5 mmol), Fe2(SO4)3·xH2O (300 mg), and EtOH (10 mL) were combined in a round-bottomed flask. The resulting mixture was refluxed for the indicated time. The EtOH was removed at reduced pressure. The resulting residue was extracted into EA, washed with water, dried with MgSO4, and then filtered. The product was then purified by column chromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: phosphoric acid / 200 °C 2: piperidine / 1 h / 20 °C 3: acetic acid / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With hydrogen; In water; at 80℃; under 1500.15 Torr; for 20.4167h;Autoclave; | 0.1 g of furfural, 5 g of water was added to a 50 ml autoclave, and a certain amount of ruthenium-based catalyst (1.5 wt% Ru-15FeOx/C (15 means 15% of FeOx mass content)) and 40 mg of acid catalyst were added to the reactor. (Amberlyst 15), a 0.2 MPa hydrogen gas was introduced, and the Parr kettle was sealed. The autoclave was heated to 80 C for 25 minutes to carry out a reaction. After the reaction for 20 hours, the reaction was stopped and the temperature was lowered to room temperature. The mixture was detected by gas chromatography internal standard method, and the reaction results are shown in Table 1. |
With carbon dioxide; water; hydrogen; at 60℃; under 30003.0 Torr; for 36h;Autoclave; | The furfural catalytic conversion reaction is carried out in an autoclave having a volume of 50 mL.Add 100mg of furfural,30mg activated catalyst,Replaced with hydrogen three times,Then pass a certain proportion of carbon dioxide and hydrogen,Maintain a total reaction pressure of 4 MPa,The autoclave is heated to a certain temperature,After a certain period of reaction,Stop the reaction,At room temperature, open the vent valve to reduce the pressure in the kettle to normal pressure. The test results are listed in Table 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17%; 56% | With hydrogen; In water; at 80℃; under 1500.15 Torr; for 20.4167h;Autoclave; | 0.1 g of furfural, 5 g of water was added to a 50 ml autoclave, and a certain amount of ruthenium-based catalyst (1.5 wt% Ru-15FeOx/C (15 means 15% of FeOx mass content)) and 40 mg of acid catalyst were added to the reactor. (Amberlyst 15), a 0.2 MPa hydrogen gas was introduced, and the Parr kettle was sealed. The autoclave was heated to 80 C for 25 minutes to carry out a reaction. After the reaction for 20 hours, the reaction was stopped and the temperature was lowered to room temperature. The mixture was detected by gas chromatography internal standard method, and the reaction results are shown in Table 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 30℃; | Take 117 mg (1 mmol) of Indole,122.4 mg (1.2 mmol) of 5-hydroxy-2-pentanone and 25.6 mg (0.05 mmol) of tris(pentafluorophenyl)boron were added to a 10 mL reaction tube, and the reaction was stirred at 30 C, and monitored by TLC until the hydrazine disappeared. The reaction mixture was extracted with 3×20 mL ethyl acetate.The organic layer was combined, washed with saturated brine and dried over anhydrous sodium sulfate. - mercapto)-tetrahydrofuran product 165 mg, yield: 82%. It can be analyzed from Figures 1 and 2 that the 2-methyl-2-(3-indolyl)-tetrahydrofuran prepared in this example is very pure, and the number of hydrogen atoms in the aromatic region is 5, followed by a thiol group. The number of aromatic hydrogen atoms is the same, indicating that there are no impurity products. |
With tris(pentafluorophenyl)borate; at 35℃; | Take 117 mg (1 mmol) of hydrazine, 102 mg (1 mmol) of 5-hydroxy-2-pentanone and 20.48 mg (0.04 mmol) of tris(pentafluorophenyl)boron, and add to a 10 mL reaction tube. Stir the reaction at 35 C and monitor by TLC until the sputum disappears.The reaction mixture separates the intermediate product by rapid chromatography |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57.9% | Compound 10 (0.36 g, 1.0 mmol) was dissolved in 10 mL 70 THF, then 80 5-hydroxy-2-pentanone (0.20 g, 2.0 mmol) and 81 PPh3 (0.53 g, 2.0 mmol) were added. The mixture was replaced with nitrogen for four times and stirred in an ice-water bath for 30min. Then 7 DEAD (0.35g, 2.0 mmol) was added into the above system by dropwise and the mixture was stirred at room temperature for 16 h. The mixture was mixed with silica gel and purified by column chromatography to give a product (0.25 g, 57.9% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47.8% | With pyridine; In tetrahydrofuran; at 20℃; | To a RT solution of 5-hydroxypentan-2-one (400 mg, 3.92 mmol) and 4-nitrophenyl chloroformate (947 mg, 4.70 mmol) in THF (8 mL) was added pyridine (0.95 mL, 11.8 mmol). The reaction mixture was stirred at RT for 48 h; solids were filtered off and the filtrate was concentrated in vacuo to give the crude product. This material was chromatographed (40 g SiO2; continuous gradient from 0% to 50% EtOAc in hexanes in 12 min, then hold at 50% EtOAc in hexane for 10 min) to give the title compound (500 mg, 1.871 mmol, 47.8% yield) as a colorless oil. 1H NMR (400 MHz, CDCl3) delta 8.34-8.21 (m, 2H), 7.40-7.33 (m, 2H), 4.31 (t, J=6.3 Hz, 2H), 2.62 (t, J=7.0 Hz, 2H), 2.19 (s, 3H), 2.10-1.96 (m, 2H). LC-MS, [M+H]=268.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With carbon dioxide; hydrogen; at 60℃; under 30003.0 Torr; for 0.25h;Autoclave; | The sterol catalytic conversion reaction was carried out in an autoclave having a volume of 50 mL.Add 100mgSterol,15 mg (2 wt%) of Ru/CMK3 catalyst,Replaced with hydrogen three times,Then pass carbon dioxide and hydrogen (pressure ratio is 3:1),Maintain a total reaction pressure of 4 MPa,The autoclave was heated to 60 C over 15 minutes.After 20 hours of reaction,Stop the reaction,At room temperature, open the vent valve to reduce the pressure inside the kettle to normal pressure.The sterol conversion rate is 100%.The yield of 3-acetylpropanol was 62% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 55℃; | Take 147 mg (1 mmol) of 7-methoxyindole, 153 mg (1.5 mmol) of 5-hydroxy-2-pentanone and 5.12 mg (0.01 mmol) of tris(pentafluorophenyl)borane, and add 10 mL of reaction tube The reaction was stirred at 55 C, and the mixture was evaporated to dryness. Column chromatography separation (petroleum ether: ethyl acetate = 10:1),The product was obtained as a 3-(tetrahydro-2-methyl-2-furanyl)-7-methoxy-1H-indole 153 mg, yield: 66%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 40℃; | Take 135 mg (1 mmol) of <strong>[387-43-9]4-fluoroindole</strong>, 132.6 mg (1.3 mmol) of 5-hydroxy-2-pentanone and 20.48 mg (0.04 mmol) of tris(pentafluorophenyl)boron in a 10 mL reaction tube. The reaction was stirred at 40 C, and monitored by TLC until hydrazine disappeared, extracted with 3×20 mL ethyl acetate, and the organic phase was washed with saturated brine.The organic layer was dried over anhydrous sodium sulfate, and the solvent ethyl acetate was evaporated to dryness (methanol ethyl ether: 20:1) to afford 3-(tetrahydro-2-methyl-2-furanyl)-<strong>[387-43-9]4-fluoro-1H-indole</strong> product 175 mg, yield: 80%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 40℃; | Take 121 mg (1 mmol) of N,N-dimethylaniline, 122.4 mg (1.2 mmol) of 5-hydroxy-2-pentanone and 25.6 mg (0.05 mmol) of tris(pentafluorophenyl)boron, add 10 mL of reaction The reaction was stirred at 40 C, and the mixture was stirred with EtOAc (EtOAc) (EtOAc) Evaporation of the solvent ethyl acetate under reduced pressure and chromatography (ethyl ether: ethyl acetate = 20:1) to give 2-methyl-2-(4-(N,N-dimethylphenyl)) The tetrahydrofuran product was 184.5 mg, yield: 90%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 40℃; | Take 135 mg (1 mmol) of <strong>[768-52-5]N-isopropylanilin</strong>e, 122.4 mg (1.2 mmol) of 5-hydroxy-2-pentanone and 25.6 mg (0.05 mmol) of tris(pentafluorophenyl)boron in a 10 mL reaction tube. The reaction was stirred at 40 C and monitored by TLC until <strong>[768-52-5]N-isopropylanilin</strong>e disappeared.The reaction mixture was extracted with ethyl acetate (3×20 mL).The organic phase was combined, washed with saturated brine and dried over anhydrous sodium sulfate.Evaporation of the solvent ethyl acetate under reduced pressure and chromatography (ethyl ether: ethyl acetate = 20:1) to give 2-methyl-2-(4-(N,N-diethylphenyl)tetrahydrofuran. Product 158 mg, yield: 72%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 40℃; | 196 mg (1 mmol) of <strong>[51417-51-7]7-bromoindol</strong>e, 122.4 mg (1.2 mmol) of 5-hydroxy-2-pentanone and 25.6 mg (0.05 mmol) of tris(pentafluorophenyl)boron were added to a 10 mL reaction tube.Stir the reaction at 40 C and monitor by TLC until the sputum disappears.The reaction mixture was extracted with 3×20 mL ethyl acetate.Combine the organic phase,Wash with saturated brine and dry over anhydrous sodium sulfate.Evaporation of the solvent ethyl acetate under reduced pressure and chromatography (ethyl ether: ethyl acetate = 20:1) to give 3-(tetrahydro-2-methyl-2-furanyl)-7-bromo 1H-indole The hydrazine product was 258 mg, yield: 92%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 40℃; | Take 135 mg (1 mmol) of 6-fluoroindole, 122.4 mg (1.2 mmol) of 5-hydroxy-2-pentanone and 25.6 mg (0.05 mmol) of tris(pentafluorophenyl)boron in a 10 mL reaction tube. Stir the reaction at 40 C, TLC monitoring,After the hydrazine disappeared, the reaction mixture was extracted with 3×20 mL ethyl acetate.Dry over anhydrous sodium sulfate and evaporate the solvent ethyl acetate under reduced pressure.Column chromatography separation (petroleum ether: ethyl acetate = 20:1) afforded 3-(tetrahydro-2-methyl-2-furanyl)-6-fluoro-1H-indole product 147 g, yield: 67%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With tris(pentafluorophenyl)borate; In 1,2-dichloro-ethane; at 40℃; | Take 131 mg (1 mmol) of N-methyl hydrazine, 122.4 mg (1.2 mmol) of 5-hydroxy-2-pentanone and 25.6 mg (0.05 mmol) of tris(pentafluorophenyl)boron in a 10 mL reaction tube. Stir the reaction at 40 C and monitor by TLC until the sputum disappears.The reaction mixture was extracted with ethyl acetate (3×20 mL).The organic layer was combined, washed with saturated brine and dried over anhydrous sodium sulfate.1-Methyl-3-(tetrahydro-2-methyl-2-furanyl)indole product 206 mg was obtained in a yield: 96%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4-methoxy-phenol; In aq. acetate buffer; at 37℃;pH 5.0; | Monomer solution was prepared at 0.5 mg/mL in 20 mMacetate buffer (pH 5), 20 mM phosphate buffer (pH 7.4) andin 20 mM carbonate buffer (pH 9) in triplicate. A traceamount of hydroquinone monomethyl ether (200 ppm) wasadded to avoid polymerisation. The solutions were stirred at37 C. At regular time points, 4 muL sample was collected anddiluted to 200 muL with mobile phase. All samples were immediatelystored in the freezer before further quantificationby HPLC. HPLC analysis was done using carbonate buffer(pH 9)/acetonitrile-70:30 as mobile phase, flow rate at0.2 mL/min and detection at 207 nm. Assessment of thehydrolysis rate was done taking the ratio of the AUC forhydrolysis product (HEAm) over the total AUC of hydrolysisproduct+starting product, according to followingequation: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84.6% | 500g (4.9mol) of 5-hydroxy-2-pentanone,Add 845g (8.8mol) of ammonium carbonate to 5kg water and 1kg ethanol,Potassium cyanide 319g (4.9mol) was added and the temperature was raised to 60C for 2 hours;Then add 235g (5.9mol) of NaOH,Increase the temperature to 90C to hydrolyze for 6-8 hours until the reaction is complete;After the feed liquid is cooled to 25C, the pH is adjusted to 6.8 with concentrated hydrochloric acid.Extract three times with 5 kg of ethyl acetate,Wash once with saturated brine 2kg;It was concentrated under reduced pressure at 50C to obtain 610 g of 2-amino-5-hydroxy-2-methylpentanoic acid (Formula 2) with a yield of 84.6%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 5%-palladium/activated carbon; hydrogen In water at 149.84℃; for 1h; | Experimental General procedure: The P278-E support (average globule diameter 31 nm, specific surface determined by the Brunauer-Emmett-Teller (BET) method 415 m2 g-1, average pore volume 1.00 cm3 g-1) was used. The catalyst was prepared by the impregnation of the support with an aqueous solution of H2PdCl4 (obtained by the dissolution of PdCl2 in an aqueous solution of HCl) followed by drying in air at room temperature and reduction in an H2 flow at 573 K.8 The nominal content of Pd in the catalyst was 5 wt.%. Catalytic experiments were carried out in the batch mode in a "miniclave drive" steel reactor (Büchi AG). A solution containing 5.0 mL of furfural (Sigma-Aldrich, 99%) in the solvent (70 mL) and 500 mg of the catalyst were placed in the reactor. Methanol (Vekton, >99%), 95% ethanol (Gippokrat, Russia), propan-2-ol (Vekton, Russia, >99%), pentan-1-ol (Acros Organics,>98%), 1,4-dioxane (LenReaktiv, Russia, >98%), ethyl acetate (Basa No. 1, KhimReaktiv, Russia, >98%), DMF (EKOS-1,Russia, >99%), benzene (EKOS-1, >99%), p-xylene (Omskreaktiv, Russia, >99%), and distilled water were used as solvents. Liquid-phase hydrogenation with molecular hydrogen was carried out at 423 K and a total pressure of 3 MPa with stirring (1000 rpm) for 1 h. The reaction rate was determined from the amount of hydrogen consumed per time unit. The relative in accuracy of hydrogen uptake determination was 1% (according to the recorder certificate). After the end of the reaction and cooling of the reactor, the solution was separated from the catalyst by filtration. |
Tags: 1071-73-4 synthesis path| 1071-73-4 SDS| 1071-73-4 COA| 1071-73-4 purity| 1071-73-4 application| 1071-73-4 NMR| 1071-73-4 COA| 1071-73-4 structure
[ 32863-01-7 ]
4-(2-Hydroxyethyl)cyclohexanone
Similarity: 0.83
[ 38580-68-6 ]
4-(Hydroxymethyl)cyclohexanone
Similarity: 0.79
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