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CAS No. : | 2051-95-8 | MDL No. : | MFCD00002792 |
Formula : | C10H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KMQLIDDEQAJAGJ-UHFFFAOYSA-N |
M.W : | 178.19 g/mol | Pubchem ID : | 72871 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.02 |
TPSA : | 54.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.46 cm/s |
Log Po/w (iLOGP) : | 1.32 |
Log Po/w (XLOGP3) : | 1.3 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 1.32 |
Log Po/w (SILICOS-IT) : | 1.78 |
Consensus Log Po/w : | 1.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.84 |
Solubility : | 2.57 mg/ml ; 0.0144 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.62 mg/ml ; 0.00908 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.53 |
Solubility : | 0.53 mg/ml ; 0.00297 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.14 |
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: |
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* 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 |
---|---|---|
99.6% | With aluminum (III) chloride; at 35 - 80℃; for 3h; | Step 1, in a 250m1 round bottom flask, sequentially add 10g of succinic anhydride, 62g of benzene, 5g of aluminum trichloride and 15g of CsPW/CNT catalyst, and mix well by mechanical stirring, at this time the system temperature is 35 C;Step 2, heating to 80 C, the system gradually changed from orange to crimson, the lye absorbed a large amount of hydrogen chloride gas released, and the temperature was refluxed for 3 h;Step 3, after the end of the reaction, first cooled to room temperature, and then slowly add about 100m13M hydrochloric acid solution to the system, and then a solid is produced;Step 4. The solid was dissolved in about 60 ml of dichloromethane, and the phases were distinct, and the organic layer was milky white. The organic layer was washed twice with brine, and then dichloromethane was evaporated to afford white crystals. |
84% | With aluminum (III) chloride; In benzene; for 0.75h;Reflux; | AlCl3 (66 g, 0.5 mol) and succinic anhydride (20 g, 0.2 mol) were added to anhydrous benzene (100 mL). The mixture was heated to reflux for 45 min. When cooled to room temperature, 100 mL ice water was slowly added dropwise under ice bath. The excess benzene was evaporated under atmospheric pressure, and then the residue was added activated carbon and filtered. The filtrate was acidified and the resulting precipitate was filtered to give the crude product, which was recrystallized with 30% ethanol to get product 25 (30 g, 84%) as colorless acicular crystal. Mp: 117-119 C (lit. |
75% | With aluminum (III) chloride; for 4h;Reflux; | To a solution of succinic anhydride (0.1 mole) in benzene (50 mL), anhydrous aluminium chloride(0.125 mole) was added in small portions with stirring over a period of 2 hours. The reaction mixture was refluxed for 2 hours. After completion of the reaction, excess of benzene was removed by steam distillation. The reaction mixture was dissolved in sodium hydroxide solution, filtered, and hydrochloric acid was added to it. The solid mass obtained was filtered, washed with cold water, dried and recrystallized from methanol to give a colorless productwhich gave effervescence with sodium bicarbonate solution23-25. |
General procedure: To liquid aromatic hydrocarbon (30 ml), anhydrous aluminum chloride (16.6 g, 0.125 mol) was added. Nitrobenzene (30 ml) was used as solvent in case of solid aromatic hydrocarbons. The mixture was stirred using a magnetic stirrer at room temperature for 30 min. To this, succinic anhydride (5 g, 0.05 mol) was added in five portions with continuous stirring. Vigorous reaction started with the evolution of HCl gas. Stirring was continued for another 6 h at room temperature. The mixture was left at room temperature for 48 h and then decomposed by adding ice-cold hydrochloric acid (50%, 100 ml). The excess solvent was removed by steam distillation. The solid precipitated out was treated with aqueous saturated sodium bicarbonate solution and filtered. Filtrate was acidified with dilute HCl (4% v/v) to give a precipitate. It was filtered and residue was washed with cold water, dried and crystallized from the appropriate solvent to give 1a-p. | ||
With aluminum (III) chloride; for 6h; | General procedure: Succinic anhydride (10 g, 10 mmol) was treated with differentaryl derivatives (17 g, 10 mmol) in the presence of anhydrous aluminum chloride (15 g, 11.25 mmol). The reaction mixture was stirred for 6 h. The desired product was purified by dissolving in 5 % sodium hydroxide solution and filtered. Dilute hydrochloric acid was added to mother liquor to precipitate the product. The solid mass so obtained was filtered, washed with cold water, dried and crystallized from acetone to give 8.6 g of the desired compound as a colorless solid. | |
General procedure: After suspending anhydrous aluminum chloride (0.15 mol) in dry benzene (50 mL) under anhydrous conditions, the mixture was refluxed on a water bath. Succinic anhydride (0.10 mol) was then added to the reaction mixture in small portions with continuous stirring. Stirring and heating were continued for 6 h. The reaction mixture was left overnight at room temperature and then made acidic by addition of an ice cold solution of concentrated hydrochloric acid (2.5% v/v). The mixture was concentrated to a small volume by heating on a water bath. The separated precipitate was filtered. It was purified by dissolving in 5% w/v sodium bicarbonate solution, followed by extraction with ether. The aqueous layer on acidification with dilute hydrochloric acid gave benzoyl propionic acid. It was crystallized from aqueous ethanol to give a colorless compound [34, 34]. | ||
With aluminum (III) chloride; In dichloromethane;Inert atmosphere; | General procedure: To an oven dried 250 mL round bottom flask containing succinic anhydride (3.00 g, 30.0 mmol) and the aromatic compound (1.1 equiv) in DCM (100 mL) was added aluminum chloride (2.2 equiv) portion-wise at room temperature in an atmosphere of argon over 5 minutes and allowed to stir until completion of reaction. The reaction was cooled at 0 C and quenched by carefully addition of aqueous solution of 1N HCl, extracted with THF and ethyl acetate (1:1) (2 x 200 mL), the organic layer dried under Na2SO4 and concentrated to give the product as a solid that was subsequently washed with hexanes and vacuum filtered to afford the crude product S1 used in the next step without further purification. | |
With aluminum (III) chloride; In dichloromethane; at 20℃; for 6.5h;Cooling with ice; | 25 mmol of benzene was dissolved in 30 mL of dichloromethane,25 mmol succinic anhydride was added,Ice water bath stirring conditions,In batches within 30min37.5 mmol of anhydrous AlCl3 was added,Followed by reaction at room temperature for 6 hours.After the reaction,Add ice hydrochloric acid quenching,Stir for ten minutes,Filter,Recrystallization from an appropriate 70% ethanol solution,Dried to give 4-phenyl-4-oxobutyric acid. | |
With aluminum (III) chloride; | General procedure: The synthesis of compound PDP-6 was performed in a two steps. In the first step, anhydrous aluminium chloride (0.125 M) was reacted with a solution of succinic anhydride (0.1 M) prepared in benzene(50 mL) to produce 3-benzoylpropionic acid which was purified by recrystallization with methanol. In the second step, 3-benzoylpropionicacid (0.01 M) was reacted with a solution of hydrazine hydrate(0.015M) in ethanol to produce PDP-6 which was purified by recrystallization with ethanol. The detail procedure about synthesis of various pyridazinone derivatives including PDP-6 is presented in our previously published article [1]. The scheme for the synthesis of PDP-6 in two different steps is given in Supplementary Fig. 1 (Fig. S1). | |
With aluminum (III) chloride; | The 4-oxo-4-phenyl butanoic acid is synthesized by the Friedel-Craft?s reaction between succinic anhydride and benzene in the presence of anhydrous aluminium chloride [12]. | |
Preparation of 4- oxo-4-(substituted phenyl) butanoic acids (2). These Compounds were synthesizedaccording to reports [26,27]. Succinic anhydride (1 equiv, 25 mmol) in 30 mL CH2Cl2 reactedwith substituted benzenes (1, 25 mmol) under stirring for 0.5 h in ice-water bath, then anhydrousaluminum chloride (37.5 mmol) was added to the CH2Cl2 solution (Scheme 1). The reaction was thenkept on room temperature for 6 h. After the reaction was stopped, icy aqueous hydrochloric acidsolution (0.1 mol/L, 10 mL) was drop to resultant solution under stirring for 10 min. Organic phasesolution was evaporated to give crude product. The crude product was further purified by crystallizationrepeatedly with 70% ethanol solution to afford 4-oxo-4-phenylbutanoic acid (2A) and4-oxo-4-(p-tolyl)butanoic acid (2B) [26], 4-(4-Methoxyphenyl)-4-oxobutanoic acid (2C) and 4-(4-Chlorophenyl)-4-oxobutanoic acid (2D). | ||
With aluminum (III) chloride; for 4h;Reflux; | To a solution of succinic anhydride (0.1 moles) in benzene (50 mL), anhydrous aluminium chloride (0.125 moles) was added in small portions with stirring over a period of 2 hours. The reaction mixture was refluxed for 2 hours. After completion of the reaction, the excess of benzene was removed by steam distillation. The reaction mixture was dissolved in sodium hydroxide solution, filtered, and hydrochloric acid was added to it. The solid mass obtained was filtered, washed with cold water, dried and recrystallized from methanol to obtain the title compound having a melting point of 1 l3C to 1 l6C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With potassium hydroxide; In ethanol; at 20℃; for 48h;Heating / reflux; | A stirred suspension of isatin (5.Og, 22mmole) in EtOH (150ml) was treated portionwise with KOH (4.93g, deltadeltammole) and maintained at room temperature until solution was complete, then 3-benzoylpropionic acid (3.94g, 22mmole) was added and the mixture heated at reflux for 48hrs. The cooled mixture was concentrated under vacuum and the residue acidified to pH 3-4 with 5M HCI acid and the precipitate filtered off, washed with water and DCM, then dried to afford the title compound as a light brown solid (6.Og, 88%);1HNMR (400MHz, d6DMSO): 63.76 (2H, s), 7.46 - 7.56 (5H, m), 7.71 (1H, t), 7.84 (1H, t), 7.95 (1 H, d), 8.07 (1 H, d); m/z (APCI): 308.1 [M+H]+. |
81% | With sodium hydroxide; at 90℃; for 18h; | Adding a 0.5% sodium hydroxide solution having a mass concentration of 33% to the reaction flask,Add 0.1mol to the stirring isatin and 0.1mol3-(benzoyl)propionic acid,Then the temperature was raised to 90 C and refluxed for 18 h.The end point of the reaction was monitored by thin layer chromatography.The reaction was cooled to room temperature.Pour the reactants into water 10 times the volume of the reactants.Adjust the pH to 1.3 with concentrated hydrochloric acid.There is a lot of solid precipitation,Filtered and dried,A yellow solid powder of 2-phenyl-3-carboxymethyl-quinoline-4-carboxylic acid having the molecular formula: C18H13NO4, molecular weight 307, yield 75-81%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With sulfuric acid at 50℃; for 5h; | Methyl 4-oxopentanoate (2a) General procedure: Sulfuric acid (0.1 ml) was added to a solution of levulinic acid (0.782 g, 7.0 mmol) in methanol (10 ml) and the mixture was heated at 50° C for 5 hours. The solution was evaporated under reduced pressure, and the residue was partitioned between saturated aqueous solution of NaHCO3 and ethyl acetate. The organic layer was separated, extracted with brine solution and dried over anhydrous MgSO4. Evaporation under reduced pressure afforded compound 2a (0.901 g, 99%). |
96% | With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 24h; Inert atmosphere; | |
95% | With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 24h; |
90% | ||
88% | With sulfuric acid | |
84% | With acetyl chloride at 20℃; for 12h; | |
With sulfuric acid | ||
With hydrogenchloride | ||
With sulfuric acid | ||
With thionyl chloride | ||
With sulfuric acid for 0.025h; microwave irradiation; | ||
With sulfuric acid for 12h; Reflux; | ||
With acetyl chloride at 0 - 20℃; | ||
With sulfuric acid Reflux; | ||
7.6 g | With thionyl chloride at 0℃; for 2.5h; Reflux; | |
With thionyl chloride at 0℃; for 0.75h; | ||
With sulfuric acid for 2h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; acetic anhydride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; acetic anhydride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With acetyl chloride; at 20℃; for 1h; | To 3-benzoylpropionic acid (15 g, 0.084 mol), acetyl chloride (150 mL, 2.1 mol) was added and the mixture was stirred at room temperature for 1 h. The acetyl chloride excess was removed in vacuo. Recrystallization of the residue from diethyl ether afforded 5-phenylfuran-2(3H)-one, light yellow powder, m.p. 86-88 C (cf. Ref. 23: 88-89 C), yield 11.7 g (87%). 1H NMR (CDCl3), delta: 3.42 (d, 2 H, CH2, J = 2.3 Hz); 5.79 (m, 1 H, CH); 7.38-7.47 (m, 3 H, m-Ph, p-Ph); 7.58-7.63 (m, 2 H, o-Ph). |
43% | With acetic anhydride; at 90℃; for 5h; | [0095] The compound 10 was synthesized in accordance with the following scheme. [C00004] [00004] [0096] Namely, 1.80 g (10.1 mmol) of 3-benzoylpropionic acid (11) was heated at 90 C. for 5 hours in 10 ml of acetic anhydride. After removing the solvent, the reaction mixture was purified by silica gel column chromatography (hexane:ethyl acetate=10:1) to obtain 705 mg (43%) of a lactone body 12. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethyl ether; phosphorus trichloride anschliessend mit Dimethylamin behandeln; | ||
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 0.5 h / -20 °C 2: triethylamine / tetrahydrofuran / 1 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | Stage #1: succinylbenzene With hydrazine hydrate In diethylene glycol at 25℃; for 0.5h; Stage #2: With potassium hydroxide In diethylene glycol at 120 - 245℃; for 4.5h; | |
90% | With potassium hydroxide; hydrazine hydrate In diethylene glycol for 0.416667h; Irradiation; | |
89% | With hydrogenchloride; mercury dichloride; zinc In toluene for 30h; Heating; |
With palladium on activated charcoal; ethyl acetate Hydrogenation; | ||
With phosphorus; hydrogen iodide at 160℃; | ||
With ammonia; palladium at 10 - 15℃; Hydrogenation; | ||
With hydrogenchloride; amalgamated zinc | ||
With hydrogenchloride; amalgamated zinc; toluene | ||
With sodium ethanolate; hydrazine hydrate at 180℃; | ||
With potassium hydroxide; hydrazine hydrate In ethylene glycol at 20 - 160℃; | ||
With hydrogen In acetic acid | ||
Multi-step reaction with 3 steps 2: NaBH4 / methanol / 0 - 5 °C 3: 67 percent / TiCl3-Li-THF / 16 h / Heating | ||
Multi-step reaction with 2 steps 1: hydrazine hydrate 2: sodium ethylate / 160 - 170 °C / im Rohr | ||
With hydrogenchloride; amalgamated zinc | ||
With hydrogenchloride; amalgamated zinc | ||
Stage #1: succinylbenzene With hydrazine hydrate In diethylene glycol at 20℃; for 0.5h; Stage #2: With potassium hydroxide In diethylene glycol at 120 - 215℃; | ||
With hydrazine hydrate; sodium hydroxide at 120 - 200℃; for 5h; Schlenk technique; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 190℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With N-hydroxyphthalimide; oxygen; In acetonitrile; at 30℃; for 3h;Schlenk technique; | 10 mol% NHPI was added to a 25 mL Schlenk reaction tube, dried under vacuum for 15 minutes, oxygen was bubbled in, and 2 mL of acetonitrile and 1.0 equivalent of 3-benzoylpropionaldehyde were added in an oxygen atmosphere, and an oxygen balloon was attached to the reaction tube. The glass stopper was placed in an oil bath and reacted at 30 C for 3 h. After completion of the reaction, the mixture was concentrated under reduced pressure and purified by column chromatography, eluent, ethyl ether / ethyl acetate / methylene chloride (v: v: v = 2:1:1) to give 3-benzoylpropionic acid. Yield 91%, white solid; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | In toluene Heating; | |
95% | In toluene Reflux; Inert atmosphere; diastereoselective reaction; | |
75% | In toluene for 12h; Reflux; |
69% | at 110℃; Microwave irradiation; optical yield given as %de; | |
59% | In water at 100℃; for 16h; | Synthesis in water or water/ethanol mixture (large scale) General procedure: The binucleophile (1eq.) and the ketoacid (1 eq.) are dissolved in water at the concentration of 0.125 M. If necessary, ethanol might be added to solubilise reagents (up to water/ethanol 2/1). The mixture is heated at 100 °C for 16 h until complete evaporation of solvents. After completion of the reaction, the crude product is dissolved in AcOEt. The organic layer is washed with 1N HCl and NaHCO3 sat., and dried over MgSO4. Solvent is removed under reduced pressure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With chloroformic acid ethyl ester; triethylamine; In tetrahydrofuran; at 0 - 20℃; for 5.33333h; | General procedure: Triethylamine (2.2 g, 0.02 mol) and ethyl chloroformate (2.4 g, 0.02 mol) were added sequentially dropwise to a solution of keto acid(0.02 mol) in anhydrous THF (150 mL) cooled to 0 C. After20 min, an anhydrous amine (0.02 mol) was added. The reaction mixture was stirred for 5 h at ~20 C. The precipitate was filtered off, and the solvent was evaporated. The combined precipitates were dissolved in CH2Cl2, the solution was washed with water,a saturated aqueous NaHCO3, NaCl, and dried with MgSO4.The solvent was evaporated, the residue was crystallized from ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With hydrogenchloride; acetic acid at 80℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With glycerol-3-Phosphate Dehydrogenase; D-glucose; NADP+; Nocardia PPTase; Segniliparus CAR; ATP; coenzyme A; magnesium chloride; In dimethyl sulfoxide; at 35℃; for 16h;pH 9.0;Enzymatic reaction; | General procedure: The His-CAR (1.5 mg) was incubated with His-PPTase (295 g) in the presence of CoA (1 mM) as a cofactor for 1 h at 28C in a final volume of 600 L of sodium phosphate buffer (100 mM, pH 7.5) containing 10 mM of MgCl2. The resulting enzyme mixture (holo-CAR, 50 g) was mixed with NADP+ (0.9 mM), GDH (1 U, one unitcorresponds to the amount of enzyme which could reduce 1 molNADP+ to NADPH per minute), glucose (60 mM), MgCl2 (10 mM), substrate (5 or 10 mM, from 1 M stock solution in DMSO), and ATP (15 mM) in Tris-HCl buffer (100 mM, pH 9) with a nal volume of 1 mL. The reaction mixture was incubated at 100 rpm in a rotaryshaker at 35C for 16 h, and extracted with 1 mL of ethyl acetateafter the pH was adjusted to 2-3 with 1 M HCl solution. The organicextracts were dried over anhydrous sodium sulfate and analyzedby gas chromatography (GC) and gas chromatography-mass spec-trometry (GC-MS) to determine the amount of substrate (a) andproducts (aldehyde b, alcohol c) in the mixture. All experimentswere conducted in triplicate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | EDC (347 mg, 1.81 mmol) and HOBT (254 mg, 1.88 mmol) were added to mixture of -toluidine (129 mg, 1.20 mmol) and 3-benzoylpropionic acid 27 (218 mg, 1.21 mmol) in 1 ,4-dioxane (3 mL) at room temperature. It was stirred for 20 minutes and then added triethylamine (0.5 mL, 3.59 mmol). The reaction mixture was stirred for 20 h at room temperature and the solvent was evaporated under vacuum. The residue was purified by flash silica gel column chromatography (hexane:ethyl acetate = 3: 1 to 2:1) yielded the compound 28 (252 mg, 78%). -NMR (CDC13, 300MHz) delta 2.30 (s, 3H), 2.80 (t, J= 6.3 Hz, 2H), 3.45 (t, J= 6.3 Hz, 2H), 7.10 (d, J= 8.4 Hz, 2H), 7.39 (d, J = 8.4 Hz, 2H), 7.47 (m, 2H), 7.58 (m, 1H), 7.99 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | 2-benzyl-6-phenyl-4,5-dihydropyridazin-3(2H)-one (18) 3-benzoylpropionic acid 17 (17.8 g, 0.1 mol), <strong>[20570-96-1]benzylhydrazine dihydrochloride</strong> (19.5 g, 0.1 mol) and sodium acetate (74.9 g, 0.55 mol) were suspended in 500 mL ethanol (95%). The white suspension was heated under reflux for 29 hours. Ethanol was removed under reduced pressure and the residue was treated with water (300 mL). The pH of the aqueous layer was adjusted with concentrated solution of sodium carbonate to pH=8 and extracted with ethylacetate (1*200 mL). The organic layer was washed with brine and concentrated to dryness under reduced pressure. The product 18 was obtained as yellow oil in 78% yield and was used in the following step without further purification. HPLC (tr/purity): 23.4 min, 80%. | |
With sodium acetate; In ethanol; water; | 3 -chloro--phenylpyridazin^-ol was synthesized according to the procedure described by Coudert, P., et al., supra. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonia; In ethanol; water; at 60℃; | A mixture of 3-benzoylpropionic acid (2.26 g), [NH4HC03] (3.63 g), and KCN (1.03 g) in a solution of 5 mL [ETOH] and 4 mL conc. NH4OH was heated to 60 C in an oil bath under a reflux condenser overnight. Water was added and the mixture extracted with ether, acidified with concentrated [HC1,] extracted with EtOAc and then CH2C12. The extracts of the acidified aqueous were reduced in vacuo to yield crude 2,5-dioxo-4-phenylimidazolidin-4-yl] propanoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With sulfuric acid; sodium carbonate In methanol; ethyl acetate | 1 Synthesis of R-Norfluoxetine.(D)-Tartarate Methyl 3-Benzoylpropionate (1): To a 1.0 L round bottom flask was added 89 g (0.5 mol) of 3-benzoylpropionic acid and 200 mL of methanol. The solution was stirred until all of the acid had dissolved. To this solution was added approximately 2.0 mL of conc. H2SO4 and the reaction refluxed for 2.5 hours. After the reaction was determined to be complete, the methanol was removed on the rotoevaporator and to the residual oil was added ethyl acetate (~500 mL). To the ethyl acetate layer was then added 150 mL of a saturated sodium carbonate solution. The layers were extracted and allowed to separate. The organic layer was then dried (MgSO4), filtered, and concentrated to yield methyl 3-benzoylpropionate (1) as a light yellow oil. Yield 96 g; yield 100%;>97% cp. Lit bp 172-174° C. at 10 mm Hg.; 1H NMR ppm (δ), CDCl3 7.98 (dd, 2H), 7.54 (m, 1H), 7.45 (m, 2H), 3.70 (s, 3H, OCH3), 3.32 (t, 2H), 2.76 (t, 2H). 13C NMR ppm (δ), CDCl3 198.0 (C=O), 173.3 (CO2), 136.5 (q), 133.2, 128.6, 128.0, 51.7 (OCH3), 33.3, 28.0. IR oil cm-1 2952, 1737, 1687, 1596, 1449, 1358, 1221, 1168 1001, 750, 691. |
Multi-step reaction with 2 steps 1: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: copper(II) bis(trifluoromethanesulfonate) / 16 h / Reflux | ||
Multi-step reaction with 2 steps 1.1: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / 20 °C / Inert atmosphere 1.2: 16 h / 20 °C / Inert atmosphere 2.1: copper(II) bis(trifluoromethanesulfonate) / 20 °C |
Multi-step reaction with 2 steps 1.1: 4-methyl-morpholine; isobutyl chloroformate / tetrahydrofuran / 1 h / -14 °C / Inert atmosphere 1.2: 24 h / -14 - 20 °C / Inert atmosphere 2.1: zinc trifluoromethanesulfonate / 20 °C / Glovebox; Inert atmosphere; Solvolysis |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With sodium carbonate In ethyl acetate | EXAMPLES Methyl 3-Benzoylpropionate (1; R1 =Me): To a 1.0 L round bottom flask was added 49.25 g (0.276 mol) of 3-benzoylpropionic acid. To this was added 700 mL of ACS methanol and the solution stirred until all of the acid had dissolved. To this solution was added approximately 2.0 mL of conc. H2 SO4 and the reaction refluxed for 2.5 hours. The reaction can be monitored by HPLC. After the reaction was determined to be complete, the methanol was removed on the rotoevaporator and to the residual oil was added ethyl acetate (~500 mL). To the ethyl acetate layer was then added 150 mL of a saturated sodium carbonate solution. The layers were extracted and allowed to separate. The organic layer was then dried (MgSO4), filtered and concentrated to yield methyl 3-benzoylpropionate (1) as a light yellow oil. Yield 53.30 g; yield 100%; >97% cp. Lt bp 172-174° C. at 10 mm Hg.; 1 H NMR ppm (δ), CDCl3, 7.98 (dd, 2H), 7.54 (m, 1H), 7.45(m, 2H), 3.70 (s, 3H, OCH3), 3.32 (t, 2H), 2.76 (t, 2H). 13 C NMR ppm (δ), CDCl3 198.0 (C=O), 173.3 (CO2), 136.5 (q), 133.2, 128.6, 128.0, 51.7 (OCH3), 33.3, 28.0. IR oil cm-1 2952, 1737, 1687, 1596, 1449, 1358, 1221, 1168, 1001, 750, 691. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In tetrahydrofuran | 1 EXAMPLE 1 Procedure for conversion of 3-benzoylpropionic acid 1 to indole amide 2: 3-benzoylpropionic acid (1) (25 mmol) and triethylamine (87.5 mmol) were dissolved in 150 ml of tetrahydrofuran (THF) and cooled to -40° C. To this stirred solution, ethyl chloroformate (27.5 mmol) was added dropwise, and then the reaction suspension was stirred for 30 minutes at -20° C. before the addition of 27.5 mmol of dipropylamine. The suspension solution was allowed to warm to ambient temperature, and stirring was continued for another 1 hour. The reaction was quenched by introducing 100 ml of H2 O, and the resulting mixture was extracted with ether (400 ml). The ethereal extracts were washed successively with aqueous 5% HCl (100 ml) and saturated brine (100 ml*2), and dried over Na2 SO4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With sodium hydrogencarbonate In N,N-dimethyl-formamide at 60℃; for 6h; Inert atmosphere; | |
With sodium hydrogencarbonate In <i>N</i>-methyl-acetamide | 67 Methyl 3-Benzoyl Propanoate STR72 EXAMPLE 67 Methyl 3-Benzoyl Propanoate STR72 The title compound was prepared according to the procedure of Example 58 using 3-benzoylpropionic acid (20.0 g, 0.112 mol), methyl iodide (47.0 g) and sodium bicarbonate (33 g) in dimethylformamide (150 ml). The product, 19.6 g (91%) was obtained as an oil. Analysis calculated for C11 H12 O3: Calc.: C, 68.73; H, 6.30. Found: C, 68.57; H, 6.49. | |
With sodium hydrogencarbonate In <i>N</i>-methyl-acetamide | 67 Methyl 3-Benzoyl Propionate STR70 Example 67 Methyl 3-Benzoyl Propionate STR70 The title compound was prepared according to the procedure of Example 58 using 3-benzoylpropionic acid (20.0 g, 0.112 mol), methyl iodide (47.0 g) and sodium bicarbonate (33 g) in dimethylformamide (150 ml). The product, 19.6 g (91%) was obtained as an oil. Analysis calculated for C11 H12 O3: Calc.: C, 68.73; H, 6.30. Found: C, 68.57; H, 6.49. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N-methyl-acetamide; water; | EXAMPLE 2 To 12 g of 3-benzoylpropionic acid and 9.3 g of potassium carbonate in 100 ml of dimethylformamide (DMF), under nitrogen, is added <strong>[51632-16-7]m-phenoxybenzyl bromide</strong> (17.1 g). The reaction is stirred about 4 hr and then water added followed by extraction with ether. The combined extracts are washed with water, saturated sodium chloride, dried over calcium sulfate and rotoevaporated to give m-phenoxybenzyl 3-benzoylpropionate which can be further purified by prep. TLC eluding with 15% ethyl acetate/hexane. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With tetrahydrofuran In toluene soln. of Ru complex and ligand stirred at room temp. for 0.5 h, under N2 or Ar; evapd., Et2O added, filtered off, washed with Et2O, recrystd. from THF/Et2O; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.18 g | With sodium acetate; In ethanol;Reflux; | A) 2-benzyl-6-phenyl-4,5-dihydropyridazin-3(2H)-one To a solution of 4-oxo-4-phenylbutanoic acid (1.0 g) in ethanol (28 mL) were added <strong>[1073-62-7]benzylhydrazine hydrochloride</strong> (1.1 g) and sodium acetate (4.2 g) at room temperature, and the mixture was heated under reflux overnight. The solvent was evaporated under reduced pressure, saturated aqueous sodium hydrogen carbonate solution was added, and the mixture was extracted with ethyl acetate. The extract was dried over anhydrous sodium sulfate and concentrated under reduced pressure to give the title compound (0.18 g). 1H NMR (400 MHz, CDCl3) delta 2.63 (2H, t, J=8.0 Hz), 2.96 (2H, t, J=8.2 Hz), 5.03 (2H, s), 7.24-7.27 (2H, m), 7.30-7.34 (2H, m), 7.37-7.42 (4H, m), 7.72-7.74 (2H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: succinylbenzene With 1,1'-carbonyldiimidazole In dichloromethane for 1h; Inert atmosphere; Stage #2: dimethyl amine In tetrahydrofuran; dichloromethane Inert atmosphere; | |
72% | With N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In 2-methyltetrahydrofuran; ethyl acetate at 20℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; In acetic anhydride; at 95℃; for 2.5h;Inert atmosphere; | General procedure: To a solution of <strong>[6188-43-8]3-formylimidazo[1,2-a]pyridine</strong> (1.00 g, 6.85 mmol) in 4 mL of acetic anhydride were added the appropriate benzoylpropionic acid (3a-e) (6.85 mmol, 1 eq) and freshly fused sodium acetate (560 mg, 6.83 mmol, 1 eq). The solution was heated at 95 C, under argon atmosphere, during 2h 30. After cooling to room temperature, the precipitate obtained was filtered, washed with EtOH (2x3 mL) and water (2x5 mL), to afford furan-2-one 2a-e. Compounds 2 are obtained as a mixture of E/Z isomers (see results and discussion). Only data for the majority E isomer are reported below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With sodium acetate; acetic anhydride; at 95℃; for 2h;Inert atmosphere; | General procedure: A stirred solution of 3-benzoyl propanoic acid 4 (1 g, 5.6 mmol), the different benzaldehyde 5a-e (6.6 mmol) and sodium acetate (0.47 g, 5.6 mmol) in 7 mL of acetic anhydride was heated at 95 C for 2 h under N2 atmosphere . The reaction mixture was then cooled to r.t., diluted with MeOH and left in an ice-bath for 2 h. The resulting precipitate was filtered and washed with a cold 50% solution of MeOH in water. S.1.1.1 4-(2-Oxo-5-phenyl-furan-3-ylidenemethyl)-benzoic acid ethyl ester (6a) Obtained in 31% yield as a yellow solid. 1H-NMR (DMSO-d6), delta: 1.34 (t, J= 7.0 Hz, 3H), 4.34 (q, J= 7.0 Hz, 2H), 7.40 (s, 1H), 7.56-7.60 (m, 3H), 7.63 (s, 1H), 7.88-7.92 (m, 2H), 7.97 (d, J= 7.8 Hz, 2H), 8.01 (d, J= 8.3 Hz, 2H). 13C-NMR (DMSO-d6), delta: 14.0, 60.9, 101.0, 125.4, 126.5, 127.5, 129.0, 129.5, 130.5, 130.6, 130.9, 133.1, 138.6, 157.0, 165.1, 168.3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | Stage #1: succinylbenzene With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -14℃; for 1h; Inert atmosphere; Stage #2: di(pyridin-2-yl)amine In tetrahydrofuran at -14 - 20℃; for 24h; Inert atmosphere; | 4-Oxo-4-phenyl-N,N-di(pyridin-2-yl)butanamide (6g) A solution of 3-benzoylpropionic acid (374 mg, 2.1 mmol, 1.05 equiv) in anhydrous THF(7.0 mL) was cooled to -14 °C and treated dropwise with N-methylmorpholine (458 μL, 4.2mmol, 2.1 equiv) followed by isobutyl chloroformate (272 μL, 2.1 mmol, 1.05 equiv). After1 h, a solution of 2,2’-dipyridylamine (342 mg, 2.0 mmol, 1.0 equiv) in anhydrous THF (7.0mL) was added dropwise. The reaction mixture was warmed to room temperature over 2h and stirred for 22 h. The resulting mixture was diluted with EtOAc and washed withsaturated aqueous NaHCO3. The organic layer was dried over Na2SO4, filtered, and concentrated. The residue waspurified by flash column chromatography (hexane/EtOAc, 100:0 - 2.3:1 - 4:1) to yield title compound 6g (437 mg, 66%yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Stage #1: 2-methoxy-3-quinolinecarboxyaldehyde; succinylbenzene With acetic anhydride for 0.0833333h; Stage #2: With triethylamine for 0.25h; Reflux; | 4 3-((2-Hydroxy-6-methylquinolin-3-yl)methylene)-5-phenylfuran-2(3H)-one 3b General procedure: A mixture of 3-benzoylpropionic acid 1 (0.53g, 0.003mol) was fused with the appropriate quinoline aldehyde 2a-f (0.003mol) in acetic anhydride (8 drops) for 5min. TEA (3drops) and acetic anhydride (4drops) were added and the contents were heated at reflux for 15min. The solution was left to cool and a solid mass was formed, filtered off and crystallized from methylene chloride/ methanol (1:1), affording the target furanones 3a-f. 4.1.4 3-((2-Methoxyquinolin-3-yl)methylene)-5-phenylfuran-2(3H)-one 3c Yellowish brown crystals; yield: 71%; mp: 173-175 °C, 1H NMR (400 MHz, DMSO-d6) δ ppm 8.82 (s, 1H, Ar-H), 8.09 (d, J = 7.6 Hz, 1H, Ar-H), 7.92 (dd, J = 7.8 Hz, 1.6 Hz, 2H, Ar-H), 7.80-7.71 (m, 3H, Ar-H), 7.58-7.50 (m, 5H, Ar-H, olefenic H), 4.09 (s, 3H, OCH3). 13C NMR (101 MHz, DMSO-d6) δ ppm 168.4, 159.3, 156.9, 146.1, 138.6, 131.4, 130.9, 129.0, 128.9, 128.7, 127.6, 126.8, 126.5, 125.5, 124.9, 124.8, 119.1, 101.2, 53.9. GS MS: m/z calcd: 329.11 found: 329.95. Anal. Calcd for C21H15NO3: (329.11): C, 76.58; H, 4.59; N, 4.25. Found: C, 76.19; H, 4.62; N, 4.37. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Stage #1: succinylbenzene With chloroformic acid ethyl ester; triethylamine In dichloromethane at 0℃; Stage #2: triphenylphenacylphosphonium bromide In dichloromethane at 45℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 24 h / 0 - 20 °C / Inert atmosphere 2: Ru(2+)*2C2H3O2(1-)*C77H108O6P2; hydrogen; ammonium acetate / 2,2,2-trifluoroethanol / 24 h / 90 °C / Autoclave | ||
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 24 h / 0 - 20 °C / Inert atmosphere 2: Ru(2+)*2C2H3O2(1-)*C77H108O6P2; hydrogen; ammonium acetate / 2,2,2-trifluoroethanol / 24 h / 90 °C / Autoclave |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Ru(2+)*2C2H3O2(1-)*C77H108O6P2; ammonium acetate; hydrogen In 2,2,2-trifluoroethanol at 90℃; for 24h; Autoclave; Overall yield = 91 percent; Optical yield = 38 percent ee; enantioselective reaction; | ||
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 24 h / 0 - 20 °C / Inert atmosphere 2: hydrogen; ammonium acetate; ruthenium bis(acetate) / 2,2,2-trifluoroethanol / 24 h / 90 °C / Autoclave | ||
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 24 h / 0 - 20 °C / Inert atmosphere 2: Ru(2+)*2C2H3O2(1-)*C77H108O6P2; hydrogen; ammonium acetate / 2,2,2-trifluoroethanol / 24 h / 90 °C / Autoclave |
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 24 h / 0 - 20 °C / Inert atmosphere 2: Ru(2+)*2C2H3O2(1-)*C77H108O6P2; hydrogen; ammonium acetate / 2,2,2-trifluoroethanol / 24 h / 90 °C / Autoclave | ||
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 24 h / 0 - 20 °C / Inert atmosphere 2: Ru(2+)*2C2H3O2(1-)*C77H108O6P2; hydrogen; ammonium acetate / 2,2,2-trifluoroethanol / 24 h / 90 °C / Autoclave | ||
38 % ee | With Ru(2+)*2C2H3O2(1-)*C77H108O6P2; ammonium acetate; hydrogen In 2,2,2-trifluoroethanol at 90℃; for 24h; | 2 General procedure: Using different ester substituents, such as Me, Et, iPr, tBu for the reaction, the reaction conditions are: when the aromatic ketone tert-butyl ester substrate is 0.2 mmol, 0.4 mmol ammonium acetate is used as the ammonia source, and 1 mol% Ru(3.3 e) (OAc) 2 is a catalyst, 0.4 mL of trifluoroethanol is added as a solvent, the pressure of hydrogen is 50 bar, and the reaction is carried out at 90° C. for 24 hours. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With toluene-4-sulfonic acid; acetic acid; zinc(II) chloride; at 180℃; for 0.666667h;Microwave irradiation; | General procedure: The respective benzoylpropionic acid (1 eq) was dissolved in acetic acid (c=0.33 M). Phenylhydrazine (1.2 eq),para-toluenesulfonic acid (1.1 eq) and ZnCl2 (1 eq) were added and the mixture was heated to 180C in a microwavefor 40 minutes. After cooling, water was added, and the mixture was extracted with EtOAc (3x25 ml). The combinedorganic layers were dried over Na2SO4 and evaporated. The residue was purified by flash chromatography (silica,heptane-EtOAc gradient). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | Stage #1: 4-methoxy-3,3-dimethyl-4-oxobutanoic acid; succinylbenzene With 4-dimethylaminopyridine; NHPI; diisopropyl-carbodiimide In dichloromethane at 20℃; for 1h; Stage #2: With 2,2':6,2''-terpyridine; nickel(II) chloride ethylene glycol dimethyl ether complex; sodium iodide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 2.5h; Electrochemical reaction; | General procedure General procedure: The general procedure proceeds as follows: to a mixture of acid components (the less expensive of which is used in 3 equiv.) in CH2Cl2 are added diisopropylcarbodiimide (DIC) and N-hydroxyphthalimide (NHPI) (1.1 equiv. each relative to total acid quantity, 4.4 equiv. total) along with catalytic amount of 4-dimethylaminopyridine (10 mol% to total acid quantity, 0.4 equiv. total). After stirring for 1 h, without any solvent removal, the solution is diluted with N,N-dimethylformamide and NiCl2•dme along with L4 are added (roughly 5 mol% each relative to total acid quantity, 20 mol% total), followed by the addition of NaI (0.2 M). Electrolysis using a standard ElectraSyn2.0 potentiostat (Zn anode and Ni foam cathode) for about 2.5 h (0.1 mmol scale) followed by standard workup and purification delivers the coupled product. |
Tags: 2051-95-8 synthesis path| 2051-95-8 SDS| 2051-95-8 COA| 2051-95-8 purity| 2051-95-8 application| 2051-95-8 NMR| 2051-95-8 COA| 2051-95-8 structure
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