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CAS No. : | 93-02-7 | MDL No. : | MFCD00003314 |
Formula : | C9H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AFUKNJHPZAVHGQ-UHFFFAOYSA-N |
M.W : | 166.17 | Pubchem ID : | 66726 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.81 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 2.08 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | 1.98 |
Consensus Log Po/w : | 1.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 0.944 mg/ml ; 0.00568 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.28 |
Solubility : | 0.873 mg/ml ; 0.00526 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.424 mg/ml ; 0.00255 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
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 |
---|---|---|
91% | With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5 h; Inert atmosphere | A solution of 2,5-dimethoxybenzaldehyde 8 (3.32 g, 20mmol) in THF (20 mL) was slowly added to a suspension of LiAlH4 (748 mg, 22 mmol) in THF (20 mL) at 0 °C over aperiod of 30 min. After 30 min, the reaction was carefully quenched with saturated Na2SO4 solution (10 mL) at 0 °C and the resulting suspension was stirred for 3 h before it was filtered through a pad of silica gel. The filtrate was dried over Na2SO4, the solvent was evaporated under reduced pressure and the residue purified by column chromatography(petroleum ether--- EtOAc, 1:1) to give corresponding alcohol as colorless thick liquid (3.06 g, 91 percent). Rf = 0.4(petroleum ether--- EtOAc, 1:1). |
90.5% | With sodium tetrahydroborate In ethanol at 20℃; for 3 h; | General procedure: To a solution of substituted phenylaldehyde 13, 15a-15d (8 mmol) in anhydrous ethyl alcohol (12 ml) was added 96percent NaBH4 (0.32 g, 8 mmol) and then stirred at room temperature for 3.0 h. After the solvent was evaporated, the residue was extracted with ethyl acetate, washed with brine and dried over Na2SO4. The organic layer was concentrated under reduced pressure to afford 14a, 17a-17d as pale yellow oils. The 14a, 17a-17d were used directly for the next step without further purification. 4-chloro-2-(hydroxymethyl)phenol 14a, yield 91.0percent, ESI-MS(m/z): 159.1[M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | at 0 - 20℃; for 1 h; | To a solution of 2,5-dimethoxybenzaldehyde (1.0 g, 6.02 mmol) in glacial acetic acid (7 mL) was added a solution of Br2 (0.34 mL, 6.62 mmol) in glacial acetic acid (3 mL) at 0 °C and the reaction mixture was warmed up and stirred at room temperature for 1 h. Water (30 mL) was added and the precipitate was collected by filtration. Water (30 mL) and CH2Cl2 (30 mL) were added to the white solid and the two phases were separated. The aqueous layer was extracted with CH2Cl2 (3 x 25 mL) and the combined organic layers were washed with brine (25 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure to give the crude product which was further purified by column chromatography on silica (20percent EtOAc/hexanes) to furnish 4-bromo-2,5-dimethoxybenzaldehyde as a pale yellow solid (0.83 g, 3.37 mmol, 56 percent). |
44% | With bromine; tin(IV) chloride In dichloromethane at 20℃; Inert atmosphere; Reflux | SnCl4 (11.5 g, 44 mmol) was added to a solution of the 2,5-dimethoxybenzaldehyde (6.65 g, 40 mmol) in anhydrous CH2Cl2, followed by bromine (2.1 ml, 44 mmol) dropwise over 20 min. The reaction mixture was heated to reflux for 2 h and then left stirring overnight at room temperature. The orange black suspension was poured onto ice and the layers separated. The organic layer was washed with a saturated sodium hydrogen carbonate solution, then dried with sodium sulfate and the solvent removed in vacuo to give a brown solid. The product was re-precipitated from methanol/water to give a yellow/cream powder: 4.31 g (44percent yield); mp 132–134 °C; 1H NMR (400 MHz, CDCl3) δ ppm 10.40 (s, 1H, ArH), 7.34 (s, 1H, ArH), 7.25 (s, 1H, ArH), 3.90 (s, 3H, OCH3), 3.89 (s, 3H, OCH3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 0.5h;Inert atmosphere; | A solution of 2,5-dimethoxybenzaldehyde 8 (3.32 g, 20mmol) in THF (20 mL) was slowly added to a suspension of LiAlH4 (748 mg, 22 mmol) in THF (20 mL) at 0 C over aperiod of 30 min. After 30 min, the reaction was carefully quenched with saturated Na2SO4 solution (10 mL) at 0 C and the resulting suspension was stirred for 3 h before it was filtered through a pad of silica gel. The filtrate was dried over Na2SO4, the solvent was evaporated under reduced pressure and the residue purified by column chromatography(petroleum ether--- EtOAc, 1:1) to give corresponding alcohol as colorless thick liquid (3.06 g, 91 %). Rf = 0.4(petroleum ether--- EtOAc, 1:1). |
90.5% | With sodium tetrahydroborate; In ethanol; at 20℃; for 3h; | General procedure: To a solution of substituted phenylaldehyde 13, 15a-15d (8 mmol) in anhydrous ethyl alcohol (12 ml) was added 96% NaBH4 (0.32 g, 8 mmol) and then stirred at room temperature for 3.0 h. After the solvent was evaporated, the residue was extracted with ethyl acetate, washed with brine and dried over Na2SO4. The organic layer was concentrated under reduced pressure to afford 14a, 17a-17d as pale yellow oils. The 14a, 17a-17d were used directly for the next step without further purification. 4-chloro-2-(hydroxymethyl)phenol 14a, yield 91.0%, ESI-MS(m/z): 159.1[M+H]+. |
With sodium tetrahydroborate; In ethanol; at 0℃; for 2h; | A 100ml four-necked flask was charged with 5.0 g (30.1 mmol) of 2, 5-dimethoxybenzaldehyde and 100 ml of ethanol.. Then, 1.14 g (30.1 mmol) of sodium borohydride was added thereto with stirring under ice-cooling and the mixture was stirred for 2 hours and then allowed to stand at room temperature overnight.. After concentrating under reduced pressure, to the residue were added 100 ml of ethyl acetate and 100 ml of water, the mixture was shaken, and then the organic layer was separated.. The aqueous layer was extracted once again with 100 ml of ethyl acetate, and the ethyl acetate layers were combined and then washed with 100 ml of water followed by 100 ml of saturated brine.. After drying over anhydrous magnesium sulfate, the mixture was concentrated under reduced pressure to obtain 2.5 dimethoxybenzyl alcohol.1H-NMR (CDCl3) delta: 3.77 (s, 3H), 3.82 (s, 3H), 4.65 (s, 2H), 6.79 (d, 1H, J= 2.8Hz), 6.80 (s, 1H), 6.89 (d, 1H, J= 2.8Hz). |
With sodium tetrahydroborate; In dichloromethane; at 20℃; for 0.5h; | General procedure: To a solution of various benzaldehydes 4aew (10 mmol) dissolved in methanol (50 mL) was added sodium borohydride (20 mmol) at room temperature, and the mixturewas stirred at the same temperature for 30 min and concentrated under reduced pressure. The residue was diluted with methylene chloride (500 mL) and washed with water, and dried over anhydrous Na2SO4, and concentrated under reduced pressure to give the corresponding crude phenylmethanols 5a-w | |
With methanol; sodium tetrahydroborate; at 0℃; for 2.5h; | General procedure: To a stirring solution of 2,5-dimethoxyl benzaldehyde 1a (0.67 g, 4 mmol) dissolved in anhydrous methanol (30 mL) was added NaBH4 (0.84 g, 22 mmol) in batches at 0 ºC over a period of 0.5 h. The reaction mixture was stirred at the same temperature for 2 h. After removal of the methanol under reduced pressure, the residue was diluted with methylene chloride (30 mL), washed with distilled water (3 Chi 10 mL), dried over anhydrous sodium sulfate, and concentrated under reduced pressure to give crude product 2a. | |
With sodium tetrahydroborate; In methanol; at -10 - 25℃; for 2h; | To a solution of compound 1 (4.99 g, 30.03 mmol, 1 eq) in MeOH (70 mL) was added NaBH4 (1.36 g, 36.03mmol, 1.2 eq) in portions at -10 - 0 C. The mixture was stirred at 25 C for 2 hr. TLC (Plate1, Petroleum ether : Ethyl acetate = 3:1, R1 Rf = 0.4, Product Rf = 0.3) showed that the starting material was consumed completely. The reaction mixture was quenched with water, and the methanol was removed under vacuum. The residual was then extracted with EtOAc (250 mL), and the organic layer was washed with water and brine and dried over anhydrous Na2SO4. The solvent was removed under reduced pressure. Without purification, compound 2 (4.45 g, crude) was obtained as yellow liquid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With sulfuric acid; In dimethyl sulfoxide; for 0.833333h;Reflux; | General procedure: A mixture of the benzylic alcohol 1 (1 mmol) and 98% H2SO4 (1 mmol) in DMSO (3 mL) was stirred for the appropriate time under reflux conditions. The mixture was then cooled to r.t., and brine (4 mL) was added. The organic phase was extracted with CH2Cl2 (6 mL), and the organic layer was dried (Na2SO4), filtered, and concentrated under reduced pressure. In all cases, the reaction products were obtained with high purity, and did not require further purification by distillation or column chromatography. |
88% | With iodine; In water; dimethyl sulfoxide; at 100℃; for 3h; | General procedure: A mixture of benzyl alcohol (0.108 g, 1 mmol), I2 (0.279 g, 1.1 mmol) in DMSO (1 mL)and water (2 mL) was stirred at 100 C for 3 h. Then, the reaction mixture was cooledto room temperature. To the reaction mixture was added 2mL of aqueous sodium thiosulfatesolution and the organic phase was extracted with 5mL of dichloromethane.Finally, the organic layer was dried over anhydrous Na2SO4, filtered and the solventwas removed under reduced pressure. In all cases, the reaction products were obtainedin high purity, and did not require further purification by distillation or columnchromatography |
85% | With silica gel supported cerium(IV) ammonium nitrate-NaBrO3; In dichloromethane; water; at 40℃; for 2h; | General procedure: A solution of CAN (0.056 g, 0.102 mmoles) and sodium bromate (0.780 g, 5.17 mmoles) in H2O (3 mL) was added slowly to vigorously stirred anhydrous silica gel (5 g) that was contained in a 100 mLround-bottom flask containing a magnetic stirring bar and fitted with a rubber septum. After complete addition of the aqueous solution, stirring was continued until a free-flowing powder was obtained.CH2Cl2 (25 mL) was then added to the flask and a solution of hydroquinone 1A (220.23 mg, 2.0 mmol), in CH2Cl2 (5 mL) was added slowly to the stirred heterogeneous mixture. A condenser was attached to the flask and the reaction was heated to reflux. Disappearance of 1A was monitored by thin-layer chromatography (EtOAc-hexane, 1:4; panisaldehyde/sulfuric acid as staining agent). Upon complete disappearance of 1A (ca. 2 h), the reaction mixture was filtered through a sintered glass funnel, the solid residue was washed with additional CH2Cl2 (3 × 10 mL), and the washings were added to the filtrate. Removal of solvent from the organic solution under vacuum gave an orange solid. Radial chromatography of the crude product (EtOAc-hexane,1:9) gave 1,4-benzoquinone 2A (89 mg, 82%) as an orange solid. |
46%Chromat. | With [(eta5-C5Me5)Ir(N-(pyridin-2-ylmethylene)aniline)Cl]PF6; caesium carbonate; In toluene; for 48h;Inert atmosphere; Schlenk technique; Reflux;Catalytic behavior; | General procedure: The benzyl alcohol derivatives (1 mmol), catalyst 1 or 3 (2 mol%),base (5 mol%) and toluene or p-xylene (20 mmol) were added to aSchlenk tube under argon or nitrogen atmosphere. The mixture wasstirred magnetically at reflux temperature. The yields of the prod-ucts were analyzed by GC chromatography using chlorobenzene asan internal standard. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Synthesis Example D-(26) 2,5-Dimethoxybenzaldehyde (5 g) was dissolved in 200 ml of dichloromethane, and m-chloroperbenzoic acid (mCPBA) (8.77 g) was added to this solution at 0C in small portions. The reaction mixture was stirred at room temperature for 24 hours. The reaction mixture was neutralized using sodium thiosulfate (200 ml), and then extracted three times with dichloromethane. The organic layer was washed with distilled water and then with saline solution, and dried over magnesium sulfate, and then the solvent was distilled off under reduced pressure. The obtained reddish oil was saponified with 50 ml of 10% aqueous sodium hydroxide (NaOH) solution. Next, the reaction mixture was acidified with 37% hydrochloric acid (HCl), and then neutralized with sodium hydrogen carbonate. It was then extracted three times with diethyl ether. The organic layer was washed with saline solution and dried over magnesium sulfate, and the solvent was distilled off under reduced pressure. This gave 2,5-dimethoxyphenol as a yellow oil. The purity of this oil was such that it did not require purification, and the yield was 90%. Molecular weight: 154.17 (C8H10O3) TLC: (heptane-Et2O 5-5) Rf value=0.35 1H-NMR: (300MHz, CDCl3) delta: 3.75 (s, 3H, -OCH3); 3.84 (s, 3H, -OCH3); 6.37 (dd, 1H, J3=8.7Hz, J5=3.0Hz, aromatic-CH); 6.56 (d, 1H, J5=3.0Hz, aromatic-CH); 6.76 (d, 1H, J3=8.7Hz, aromatic-CH) 13C-NMR: (75MHz, CDCl3) delta: 55.65; 56.57; 101.73; 104.23; 111.46; 140.95; 146.42; 154.56 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With bromine; acetic acid; at 0 - 20℃; for 1h; | To a solution of 2,5-dimethoxybenzaldehyde (1.0 g, 6.02 mmol) in glacial acetic acid (7 mL) was added a solution of Br2 (0.34 mL, 6.62 mmol) in glacial acetic acid (3 mL) at 0 C and the reaction mixture was warmed up and stirred at room temperature for 1 h. Water (30 mL) was added and the precipitate was collected by filtration. Water (30 mL) and CH2Cl2 (30 mL) were added to the white solid and the two phases were separated. The aqueous layer was extracted with CH2Cl2 (3 x 25 mL) and the combined organic layers were washed with brine (25 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure to give the crude product which was further purified by column chromatography on silica (20% EtOAc/hexanes) to furnish 4-bromo-2,5-dimethoxybenzaldehyde as a pale yellow solid (0.83 g, 3.37 mmol, 56 %). |
44% | With bromine; tin(IV) chloride; In dichloromethane; at 20℃;Inert atmosphere; Reflux; | SnCl4 (11.5 g, 44 mmol) was added to a solution of the 2,5-dimethoxybenzaldehyde (6.65 g, 40 mmol) in anhydrous CH2Cl2, followed by bromine (2.1 ml, 44 mmol) dropwise over 20 min. The reaction mixture was heated to reflux for 2 h and then left stirring overnight at room temperature. The orange black suspension was poured onto ice and the layers separated. The organic layer was washed with a saturated sodium hydrogen carbonate solution, then dried with sodium sulfate and the solvent removed in vacuo to give a brown solid. The product was re-precipitated from methanol/water to give a yellow/cream powder: 4.31 g (44% yield); mp 132-134 C; 1H NMR (400 MHz, CDCl3) delta ppm 10.40 (s, 1H, ArH), 7.34 (s, 1H, ArH), 7.25 (s, 1H, ArH), 3.90 (s, 3H, OCH3), 3.89 (s, 3H, OCH3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With sodium methylate In methanol; N,N-dimethyl-formamide for 4h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | In methanol for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: piperidinium acetate / ethanol / 0.5 h 1.2: 57 percent / NaBH3CN / ethanol / 0 - 20 °C 2.1: 32 percent / Sc(OTf)3 / nitromethane / 0.33 h / 100 °C | ||
Multi-step reaction with 3 steps 1: 79.5 percent / piperidine, piridine / 4 h / 110 °C 2: 100 percent / H2 / 5percent Pd/C / tetrahydrofuran / 24 h 3: 63 percent / polyphosphoric acid / 0.5 h / 57 - 60 °C | ||
Multi-step reaction with 2 steps 1: formic acid; triethylamine / 2 h / 0 - 100 °C 2: polyphosphoric acid / 4 h / 80 °C |
Multi-step reaction with 3 steps 1.1: pyridine; piperidine / 4.5 h / 50 °C / Reflux 2.1: palladium 10% on activated carbon; hydrogen / ethyl acetate / 2068.65 Torr 3.1: thionyl chloride; N,N-dimethyl-formamide / 5 h / Reflux 3.2: 0.83 h / -5 °C | ||
Multi-step reaction with 2 steps 1: triethylamine / methanol / 5 h / 100 °C / Cooling with ice 2: polyphosphoric acid / 4 h / 80 °C | ||
Multi-step reaction with 3 steps 1: pyridine; piperidine; hydrogenchloride / water / Heating 2: palladium 10% on activated carbon; hydrogen / 760.05 Torr 3: phosphorus pentoxide; methanesulfonic acid / dichloromethane / 19 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium cyanoborohydride; In methanol; | EXAMPLE 21 6-(2,5-Dimethoxybenzylamino)-3H-quinazolin-4-one (Process a) A mixture of 200 mg of <strong>[17329-31-6]6-amino-3H-quinazolin-4-one</strong> and 206 mg of 2,5-dimethoxybenzaldehyde in 12 ml of dry methanol is heated to 60 for 16 hours. cooling the yellow precipitate is filtered and resuspended in 10 ml of dry methanol. This mixture is treated with 85 mg of sodium cyanoborohydride and heated for some minutes until all the materials are dissolved. After stirring for 2 at room temperature, the mixture is poured into water and extracted with acetate. The combined organic extracts are dried over magnesium sulfate and evaporated in vacuo. The pure title compound is obtained by crystallisation from ethanol as colourless crystals. mp: 203-205. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In ethanol; | Example 6-1 (Z)-3-(5-(2,5-dimethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid <strong>[7025-19-6]3-(4-oxo-2-thioxothiazolidin-3-yl)propanoic acid</strong> (200 mg, 1 mmol), 2,5-dimethoxy benzaldehyde (168 mg, 1 mmol) and piperidine (0.3 mL) were combined in ethanol (3 mL) and irradiated in the microwave at 100 C. for 10 minutes. The reaction was cooled, the solid was collected by filtration, washed with ethyl acetate/hexanes (1/1) and recrystallized from ethanol to afford 85% yield of the title compound (309 mg, brown-orange solid). MS (M+H, 284); 1H NMR (400 MHz, DMSO-d6): delta, ppm: 2.57 (t, 2H)), 3.74 (s, J=6.8 Hz, 3H), 3.84 (s, 3H), 4.19 (t, 2H), 6.90 (s, 1H), 7.10 (s, 2H), 7.86 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; In toluene; at 60℃; for 60h; | General procedure: Diethyl malonate 3a (0.60 mmol) in toluene (2.0 mL) was added in one portion to a mixture of 1a (0.50 mmol), 2a (0.50 mmol), and chiral catalyst Q-1 (10 mol %) at 60 C and stirred for 60 h. After completion of the reaction (as observed by TLC), the mixture was directly purified by preparative thin layer chromatography using Hexane/Ethyl ether (4:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With zinc perchlorate; acetyl chloride; at 20℃;Neat (no solvent); | General procedure: To a magnetically stirred mixture of 2a (2.5 mmol, 1 equiv, 0.26 g), 1a (1 equiv, 0.3 g), acetyl chloride (1 equiv) and acetonitrile (1 equiv) was added Zn(ClO4)2·6H2OrefPreviewPlaceHolder31 (9.3 mg, 0.025 mmol, 1 mol %) at room temperature. The progress of the reaction was monitored by TLC (5 min). After the completion of reaction, the mixture was poured into 50 mL ice-water. The solid product was filtered, washed with ice-water, dried and purified via column chromatography (silica gel 60-120 No.) using EtOAc-hexane as eluent to afford pure white solid 3a (0.63 g, 95%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 4,5-dichloro-2-chloromethyl-pyridazin-3(2H)-one With potassium iodide In acetonitrile Reflux; Stage #2: With triphenylphosphine In dichloromethane Reflux; Stage #3: 2,5-dimethoxybenzaldehyde With potassium <i>tert</i>-butylate In acetonitrile Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In ethanol; for 2h;Reflux; | 3-Amino-7-hydroxy-2H-chromen-2-one (3) (0.56 g, 31 mmol) and 2,5-dimethoxybenzaldehyde (0.51 g, 31 mmol) were dissolved in absolute EtOH (10 mL) and refluxed for 2 h, during which time a precipitate formed. After cooling, the solid was collected and washed with an excess of hot EtOH: yellow solid, 0.9 g, 89 %. m.p. 206-208 C; 1H NMR (DMSO-d6): delta 10.53 (br s, 1H, O-H), 9.31 (s, 1H, N=C-Ar), 7.81 (s, 1H, =C-H), 7.54 (d, 1H, Ar-H, J = 8.2 Hz) 7.50 (s, 2H, Ar-H), 7.09 (s, 2H, Ar-H), 6.80 (d, 1H, Ar-H, J = 8.2 Hz), 6.74 (s, 1H, Ar-H), 3.83 (s, 3H, OCH3), 3.75 (s, 3H, OCH3). m/z obsd 348.1154; calcd for C18H15NO5Na 348.08479. |
89% | In ethanol; for 2h;Reflux; | General procedure: 3-Amino-7-hydroxy-2H-chromen-2-one (0.56 g, 31 mmol) and the appropriate benzaldehyde (31 mmol) were dissolved in absolute EtOH (10 mL) and refluxed for 2 h. The precipitate formed was collected and washed with hot EtOH. In this way, the following (E)-7-hydroxy-3-(benzylidenimino)- 2H-chromen-2-ones 1-6 were prepared. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In methanol; water; at 20℃; for 6h; | General procedure: An aqueous solution of NaOH (5%, 4 ml) was added slowly to the stirring solution of appropriate aryl aldehyde (1mmol) and <strong>[5234-26-4]N-(2-acetylphenyl)acetamide</strong> (1 mmol) in methanol (20 ml) in a 100 ml conical flask. The stirring was continued at room temperature for 6 hours and the completion of reaction was monitored by TLC. The reaction on completion was poured onto ice cold water, yellow solid was obtained after filteration which was recrystallized from ethanol. The physical data for the characterstic compound is shown below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In ethanol; at 20℃; | To a clear solution of 3a (1mmol) in EtOH containing 2, 4, 6-trimethoxy benzaldehyde (1mmol), 40% KOH was added and the resulting reaction mixture was stirred for complition of the reaction at r.t. (TLC control). The separated solid was filtered, washed with excess of water, neutralized with dil HCl, dried over anhydrous Na2SO4, recrystallised from ethanol to obtain product 13. The product was pure enough for further reactions. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With potassium carbonate; In methanol; water; at 130℃; for 0.5h;Microwave irradiation; | General procedure: In a microwave reaction vial with a magnetic stirring bar was placed the azaindoleor indole (0.38 mmol), aldehyde (0.19 mmol), and K2CO3 (176 mg, 1.27 mmol), followedby addition of 2.5 mL of 1:1 mixture of MeOH:H2O. The resulting mixture was placed ina microwave reactor and irradiated at 130 oC for 30 minutes. After cooling to roomtemperature, the volatiles were removed under reduced pressure. The crude residue wasdiluted with water (10 mL) and extracted with ethyl acetate (3 x 10 mL). The combinedorganic layers were dried over sodium sulfate, filtered, and the resulting filtrate evaporated in vacuo to give a crude solid that was purified using reversed-phase HPLC,eluting with MeCN/H2O with a trace of TFA to give the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58.9% | In ethanol;Reflux; | General procedure: solutionof acid hydrazide (0.01 mol) and appropriate benzaldehyde/acetophenone (0.01 mol) in ethanol was refluxed for 5-6 h. The precipitated title compounds were then filtered off, washed with water and recrystallized from ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With camphor-10-sulfonic acid; In toluene; at 20℃;Reflux; | General procedure: The appropriate amide (2 mmol) was refluxed in dry toluene (25 mL) until it dissolved completely. To this solution was added dropwise a mixture of the appropriate aldehyde (1 mmol) and CSA (0.05 mmol) in toluene (3-5 mL) at r.t., and the resulting mixture was refluxed for 2-5 h then cooled. The precipitate that formed was collected by filtration with suction. The solid product was washed successively with benzene (2-3 mL) and Et2O (2 × 5 mL) to give an analytically pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With piperidine; In ethanol; at 100℃; for 0.166667h;Microwave irradiation; | <strong>[7025-19-6]3-(4-oxo-2-thioxothiazolidin-3-yl)propanoic acid</strong> (200 mg, 1 mmol), 2,5-dimethoxy benzaldehyde (168 mg, 1 mmol) and piperidine (0.3 mL) were combined in ethanol (3 mL) and irradiated in the microwave at 100 C. for 10 minutes. The reaction was cooled, the solid was collected by filtration, washed with ethyl acetate/hexanes (1/1) and recrystallized from ethanol to afford 85% yield of the title compound (309 mg, brown-orange solid). MS (M+H, 284); 1H NMR (400 MHz, DMSO-d6): delta, ppm: 2.57 (t, 2H)), 3.74 (s, J=6.8 Hz, 3H), 3.84 (s, 3H), 4.19 (t, 2H), 6.90 (s, 1H), 7.10 (s, 2H), 7.86 (s, 1H). The compound had an IC50 on hT2R14 bitter receptor of 2.75 muM. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | In acetic acid; at 20℃; for 26h;Reflux; | General procedure: A mixture of0.01 mol of <strong>[40876-98-0]diethyl oxalylacetate sodium salt</strong>, 0.01 molof aromatic aldehyde, and 0.01 mol of urea was heatedat reflux in 10 mL of acetic acid for 2 h. The mixturewas kept for 24 h at room temperature, the precipitatewas filtered off and recrystallized from ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | General procedure: The appropriately substituted phosphonate ester (10 mmol) was dissolved in dry tetrahydrofuran (20 ml) and stirred at 0-5 C. Sodium hydride (25 mmol) was added to the solution slowly and after thirty minutes the appropriate freshly distilled aldehyde(10 mmol) in tetrahydrofuran (30 ml) was added dropwise. The mixture was allowed to stir at room temperature overnight. In order to increase the yield, compounds 35, 37 and 40 were heated under reflux for 3-4 h. The mixture was cooled and quenched with ice water (10 ml) and poured onto ice. Dilute hydrochloric acid(1 M) was added until acidic and the solution was extracted with ethyl acetate (4 50 ml). The combined organic layers were washed with saturated salt and dried over magnesium sulfate. Filtration and evaporation of the ethyl acetate afforded crude stilbene products as oils or solids. The solids were crystallized from 95% ethanol to afford crystalline stilbenes. The oils were chromatographed on silica gel using methylene chloride to give pure products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With sodium hydroxide; In ethanol; water; at 0 - 20℃; | General procedure: The title compounds were synthesized by Claisen-Schmidtcondensation (Dimmock et al. 1998; Gul et al. 2008; Meteet al. 2016; Yamali et al. 2016a, b; Bilginer et al. 2013;Yerdelen et al. 2015a, b). A mixture of fluorinated acetophenone(6.4 mmol) and methoxylated aldehyde (6.4mmol) was dissolved in ethanol (5 ml). Aqueous sodiumhydroxide solution (30%, 10 ml) was added into the mixtureunder cold condition (0-5 C). After overnight stirring atroom temperature, the reaction mixture was poured into icewatermixture and acidified with HCl solution (10%) to pH= 3 (Scheme 1). The solids obtained were crystallized fromsuitable solvents [It was ethanol-water (2 and 3) or ethanol(5-8)]. On the other hand, the compounds 1 and 4 werepurified by passing through a column of silica gel usingchloroform as the eluent.The chemical structures of the compounds were confirmedby 1H NMR, 13C NMR, 19F NMR and HRMS. The proton and carbon atoms of the compounds were completely assigned by one and two-dimensional (1D and2D) homonuclear and heteronuclear experiments (DEPT90-135, 1H-1H COSY, 1H-13C HMQC and HMBC, SeeSupplementary Material for representative spectra). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With sodium hydroxide; In ethanol; water; at 0 - 20℃; | General procedure: The title compounds were synthesized by Claisen-Schmidtcondensation (Dimmock et al. 1998; Gul et al. 2008; Meteet al. 2016; Yamali et al. 2016a, b; Bilginer et al. 2013;Yerdelen et al. 2015a, b). A mixture of fluorinated acetophenone(6.4 mmol) and methoxylated aldehyde (6.4mmol) was dissolved in ethanol (5 ml). Aqueous sodiumhydroxide solution (30%, 10 ml) was added into the mixtureunder cold condition (0-5 C). After overnight stirring atroom temperature, the reaction mixture was poured into icewatermixture and acidified with HCl solution (10%) to pH= 3 (Scheme 1). The solids obtained were crystallized fromsuitable solvents [It was ethanol-water (2 and 3) or ethanol(5-8)]. On the other hand, the compounds 1 and 4 werepurified by passing through a column of silica gel usingchloroform as the eluent.The chemical structures of the compounds were confirmedby 1H NMR, 13C NMR, 19F NMR and HRMS. The proton and carbon atoms of the compounds were completely assigned by one and two-dimensional (1D and2D) homonuclear and heteronuclear experiments (DEPT90-135, 1H-1H COSY, 1H-13C HMQC and HMBC, SeeSupplementary Material for representative spectra). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With sodium hydroxide; In neat (no solvent); at 70℃; for 0.833333h;Green chemistry; | General procedure: A mixture of aromatic aldehydes 1 (1 mmol), 1,2-diphenylethanone 2 (1 mmol), urea 3 (1.5 mmol) or guanidine carbonate and acetamidine hydrochloride 5 (1 mmol), and NaOH (0.3 mmol) was heated in a round-bottom flask at 70 C over the course of 30 min. After the reaction was completed (monitored by thin-layer chromatography, TLC), the reaction mixture was poured into water, and then washed with water thoroughly. The product was filtered, dried, and recrystallized from 95% ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With N,N,N',N'-tetramethylguanidine; In neat (no solvent); at 120℃;Green chemistry; | General procedure: The TMG (2.5 mmol) was added to a mixture of <strong>[6752-16-5]1H-pyrazolo[3,4-b]pyridin-3-amine</strong> (1, 1.0 mmol), aromatic aldehyde (2, 1.0 mmol) and 3-(1H-indol-3-yl)-3-oxopropanenitrile (3, 1.0 mmol) reaction flask equipped with a magnetic stirrer. The resulting mixture was stirred for the appropriate time at 120 C. After completion of the reaction (confirmed by TLC), the reaction mixture was cooled to room temperature. Then added water for removal of TMG from the reaction mixture, it was miscible in water and stirring continued till a free-flowing solid was obtained. The resulting solid product was filtered and washed with water. The obtained crude product was recrystallized from ethanol to yield the pure products 4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With selenium; copper; potassium hydroxide In dimethyl sulfoxide at 120℃; | 15 Under anhydrous and anaerobic conditions, 0.1 mmol of 2-iodo-4-methoxyaniline was added.0.12 mmol of 2,5-dimethoxybenzaldehyde, 0.3 mmol of selenium powder,0.005 mmol of copper, 0.2 mmol of potassium hydroxide and 10 ml of DMSO solution were refluxed at 120 ° C in a single-neck round bottom flask, and the reaction was monitored by TLC.Separation of pure methoxy-containing benzoselenazole compounds by column chromatographyThe reaction product is obtained by demethylation of boron tribromide (6 eq.),The product is a white solid.The yield was 21%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine; pyridine;Reflux; Inert atmosphere; | General procedure: The aldehyde 8a (498 mg, 3.0 mmol, 1 eq) and different substituted malonic acid (6.0 mmol, 2 eq) were dissolved in pyridine (30 mL) and piperidine (0.5 mL) was added. The mixture was heated to reflux overnight. After cooling down to room temperature the reaction mixture was poured into ice cold conc. HCl. The precipitate was collected and dried in vacuo. The product acid 11a-11c was directed to next step. To a solution of compound 2(53 mg, 0.2 mmol, 1 eq), EDCI (115 mg, 0.6 mmol, 2 eq), DMAP(1.2 mg, 0.01 mmol, 0.05 eq) and corresponded acid 11a-11c(0.3 mmol, 1.5 eq) in CH2Cl2 (2 mL) was added Et3N (83.4 mL,0.6 mmol, 2 eq) at 0 C. The mixture was stirred for 8 h at room temperature. The reaction was quenched with saturated aqueous NaHCO3 and extracted with CH2Cl2 (3 15 mL). The combinedorganic layers were washed with saturated brine, dried over Na2SO4, and concentrated to give an oily crude product, which was purified on a silica gel column to yield compounds 12a-12c. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With piperidine; pyridine;Reflux; Inert atmosphere; | General procedure: The aldehyde 8a (498 mg, 3.0 mmol, 1 eq) and different substituted malonic acid (6.0 mmol, 2 eq) were dissolved in pyridine (30 mL) and piperidine (0.5 mL) was added. The mixture was heated to reflux overnight. After cooling down to room temperature the reaction mixture was poured into ice cold conc. HCl. The precipitate was collected and dried in vacuo. The product acid 11a-11c was directed to next step. To a solution of compound 2(53 mg, 0.2 mmol, 1 eq), EDCI (115 mg, 0.6 mmol, 2 eq), DMAP(1.2 mg, 0.01 mmol, 0.05 eq) and corresponded acid 11a-11c(0.3 mmol, 1.5 eq) in CH2Cl2 (2 mL) was added Et3N (83.4 mL,0.6 mmol, 2 eq) at 0 C. The mixture was stirred for 8 h at room temperature. The reaction was quenched with saturated aqueous NaHCO3 and extracted with CH2Cl2 (3 15 mL). The combinedorganic layers were washed with saturated brine, dried over Na2SO4, and concentrated to give an oily crude product, which was purified on a silica gel column to yield compounds 12a-12c. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic anhydride;Reflux; Inert atmosphere; Alkaline conditions; | General procedure: A mixture of compound 8a (610 mg, 3.67 mmol, 1 eq), different substituted phenyl acetic acid (3.67 mmol, 1 eq) and trimethylamine(1 mL) in Ac2O (20 mL) was refluxed for 4-9 h. After completion of reaction (monitored by TLC), the reaction mixture was cooled and acidified with 35% aqueous HCl (6 mL). The precipitate was collected by filtration and washed by PE: EA 10: 1.The residue was dissolved in 1 N NaOH and acidified with 35%aqueous HCl, the precipitate was collected by filtration and dried through vacuum. The product acid 9a-9h was directed to next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With tetraethylammonium bromide; In water; for 2h;Reflux; | General procedure: 6-Fluoro-4-hydroxy /6-chloro-4-hydroxy /4-hydroxy coumarin(1 mmol), and a variety of aromatic aldehydes (0.5 mmol), as well as 10 mol% of tetraethylammonium bromide (TEAB) were dissolved indistilled water (15 mL) in a 100 mL round-bottommed flask. The reactionmixture was refluxed for 2 h. Periodic TLC was taken to check theprogress of reaction. Resulting precipitates were filtered, and washedwith distilled water. This afforded products 1-44 in high yields. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With benzoic acid; In toluene; at 100℃; for 10h;Molecular sieve; | General procedure: 1,4-Naphthoquinone (1a) (0.0395 g, 0.25 mmol), benzaldehyde(2a) (0.0318 g, 0.3 mmol), diethyl iminodiacetate (3a)(0.0567 g, 0.3 mmol), and benzoic acid (0.0305 g,0.25 mmol) were dissolved in toluene (2.0 mL) in a thickwalledtube (10 mL). The reaction mixture was allowed tostir at 100 C for 10 h under air condition, with monitoringdetermined by thin-layer chromatography (TLC) (PE/EtOAc = 4/1 (v/v)) and then cooled to room temperature.The mixture was poured into saturated aqueous Na2CO3(10 mL) and extracted with EtOAc (3 × 10 mL). Theorganic phases were combined and dried over anhydrousNa2SO4. Evaporation of the solvent and purification of theresidue by silica column chromatography (eluting solvent:petroleum ether/ethyl acetate = 4/1 (v/v)) gave product 4aas a white solid in 65% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | for 0.166667h;Microwave irradiation; | General procedure: Second step consists of condensation of <strong>[6761-52-0]3-aminopyrazine-2-carbohydrazide</strong> (0.5 gm, 0.003 mol) with aromatic aldehydes (0.5 gm, 0.008 mol) using microwaveirradiation (8 - 10 min, 350 W). After cooling and filtration,the product was recrystallized using ethanol [6, 9] (Fig. 1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With sodium tris(acetoxy)borohydride; acetic acid In acetonitrile at 20℃; Cooling with ice; | 1.1 The first step: Preparation of ethyl 2-(1-(2,4-dimethoxybenzyl)-3-carbonylpiperazin-2-yl)acetate Under ice-water bath cooling, sodium acetate borohydride (16g, 75.8mmol) was added to 2,4-dimethoxybenzaldehyde (9g, 54.2mmol) and ethyl 2-(3-carbonylpiperazin-2-yl)acetate(10g, 54.2mmol) of acetonitrile to the solution (150ml), acetic acid (4.9g, 81.2mmol) was added, and the reaction solution was stirred at room temperature overnight. Most of the solvent was removed under reduced pressure, the residue was dissolved in ethyl acetate (200ml), the pH was adjusted to 7 with saturated aqueous sodium bicarbonate solution, the layers were separated, the aqueous phase was extracted with ethyl acetate (50ml*2), the organic phases were combined and dried. concentrate. The residue was separated by silica gel column (dichloromethane: methanol = 50:1) to obtain the product Ethyl 2-(1-(2,4-dimethoxybenzyl)-3-carbonylpiperazin-2-yl)acetate (13g, yield: 72%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | In ethanol Reflux; | 4.1.2. General procedure for synthesis of target pyrazolo[3,4-b]pyridines (8a-u, 11a-n, and 14a-b) General procedure: A mixture of different aldehyde (4a-g) with an equimolaramount of 3-oxo-3-arylpropanenitrile (2a-c, 10a,b and 13a,b) and1,3-diphenyl-1H-pyrazol-5-amine (3) in absolute ethanol (20 mL)was heated under reflux for 4e12 h (the reaction progress wasmonitored by TLC). Upon completion, the reaction mixture wascooled to room temperature. The solid formed was filtered, driedand crystallized from ethanol to afford the corresponding pyrazolo[3,4-b]pyridine compounds (8a-u, 11a-n, and 14a,b) [77]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With piperidine; In ethanol; for 4.0h;Reflux; | General procedure: A mixture of 2a-2n (0.38 mmol), aldehyde 3a-3p and 44 (or ketone 39-43) (0.42 mmol) and piperidine (37.5 µL, 0.38 mmol) in ethanol (3.0 mL) was refluxed for the given time as described individually. The reaction was monitored by TLC. The purification was performed in either of the following two methods. Purification 1. When the product is crystalized as solid during reaction, the reaction mixture was cooled to room temperature slowly. The precipitate is collected by using vacuum filtration with washing cold EtOH. The collected product was dried under low pressured vacuum to give a desired product. |
77% | With piperidine; In ethanol; for 4.0h;Reflux; | General procedure: A mixture of 2a-2n (0.38 mmol), aldehyde 3a-3p and 44 (or ketone 39-43) (0.42 mmol) and piperidine (37.5 µL, 0.38 mmol) in ethanol (3.0 mL) was refluxed for the given time as described individually. The reaction was monitored by TLC. The purification was performed in either of the following two methods. Purification 1. When the product is crystalized as solid during reaction, the reaction mixture was cooled to room temperature slowly. The precipitate is collected by using vacuum filtration with washing cold EtOH. The collected product was dried under low pressured vacuum to give a desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With sodium hydroxide In ethanol; water monomer |
Tags: 93-02-7 synthesis path| 93-02-7 SDS| 93-02-7 COA| 93-02-7 purity| 93-02-7 application| 93-02-7 NMR| 93-02-7 COA| 93-02-7 structure
[ 57415-35-7 ]
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