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CAS No. : | 103-26-4 | MDL No. : | MFCD00008458 |
Formula : | C10H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CCRCUPLGCSFEDV-BQYQJAHWSA-N |
M.W : | 162.19 | Pubchem ID : | 637520 |
Synonyms : |
Methyl 3-phenylpropenoate
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.43 |
TPSA : | 26.3 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) : | -5.43 cm/s |
Log Po/w (iLOGP) : | 2.3 |
Log Po/w (XLOGP3) : | 2.62 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 2.2 |
Log Po/w (SILICOS-IT) : | 2.2 |
Consensus Log Po/w : | 2.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.348 mg/ml ; 0.00215 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.82 |
Solubility : | 0.244 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.55 |
Solubility : | 0.454 mg/ml ; 0.0028 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
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 |
---|---|---|
96% | With iron(III)-acetylacetonate; In n-heptane; at 105℃; for 10h;Inert atmosphere; | General procedure: To a dry 25 mL, bottomed flask equipped with a Dean-Stark trap containing a plug of 4A molecular sieves (pellets) and topped with a reflux condenser was added of Fe(acac)3 ( 36 mg, 0.10 mmol, 5 mol%) and a solution of methyl bezoate (272 mg, 256 .L, 2.0 mmol), benzyl alcohol (216 mg, 208 .L, 2.0 mmol) and triphenyl methane (488 mg, 2 mmol, as internal standard) in heptane (20 mL). The mixture was heated to reflux (105 C) for an indicated time periods. After completion of the reaction as monitored by TLC, 1H NMR and GC, the reaction mixture was cooled to room temperature and the solvent was evaporated. The crude product was purified by column chromatography on silica gel to afforded benzyl benzoate 403 mg, 95% yield. The product obtained was characterized by 1H, 13C NMR, ESI-MS or GC-MS spectroscopic methods. The conversions of the products determined by GC are based on triphenyl methane as an internal standard and are response-corrected based on authentic samples. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With ethanol; palladium diacetate; (R,R)-1,2-bis[(2-methoxyphenyl)phenylphosphino]ethane In acetonitrile at 140℃; for 24h; stereoselective reaction; | E-Alkenes; General Procedure General procedure: To a 15 mL pressure tube were added diarylacetylene 1 (0.10 mmol),Pd(OAc)2 (2.24 mg, 0.01 mmol), R,R-DIPAMP (9.16 mg, 0.02 mmol),and then EtOH (291.5 L, 5 mmol) and CH3CN (1.5 mL) were added.The resulting solution was stirred at 140 °C for about 36 h. After completionof the reaction, the solution was cooled to rt and diluted withEtOAc (10 mL). The combined organic phases were washed withbrine, and the aqueous phase was extracted with EtOAc. The organicphase was dried (anhyd Na2SO4), filtered, and concentrated in vacuo.The crude product was purified by column chromatography (n-hexaneor n-hexane/EtOAc 100:1 to 40:1) to afford the desired product |
82% | With palladium diacetate; (R,R)-1,2-bis[(2-methoxyphenyl)phenylphosphino]ethane In ethanol; acetonitrile at 145℃; for 36h; | 17 Methyl phenylpropynoate (0.20 mmol), Pd(OAc) 2 (0.02 mmol, 4.48 mg), R, was added to a 15 ml pressure-resistant tube.R-DIPAMP (0.2 mmol, 18.32 mg), 95% EtOH (10 mmol, 595 L) and CH3CN (1.5 mL), stirring at 145 ° C36 hours.After the reaction was completed, it was cooled to room temperature, and ethyl acetate (10 mL) was added. The organic phase was washed three times with brine, dried over anhydrous Na. The crude product was separated and purified by column chromatography to give trans-phenyl methacrylate as a colorless liquid, 25.2 mg, yield 82%. |
76% | With di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium; ethanol; 1,2-(diphenylphosphino)ethane In tetrahydrofuran at 120℃; for 22h; Inert atmosphere; stereoselective reaction; |
62% | With sodium hydrogen telluride In ethanol Ambient temperature; | |
35% | With formic acid; C44H35ClO4P2Ru; anhydrous sodium formate In 1,2-dimethoxyethane at 90℃; for 1h; Inert atmosphere; Schlenk technique; stereoselective reaction; | |
8% | With hydrogen; Ir(SiMe<SUB>2</SUB>CH<SUB>2</SUB>PPh<SUB>2</SUB>)<SUB>2</SUB>Cl at 20℃; for 20h; stereoselective reaction; | |
Multi-step reaction with 2 steps 1: 90 percent / quinoline; H2 / Pd-CaCO3 / methanol / 18 h / 20 °C 2: 98 percent / triethylamine; tributyltin hydride / palladium(II) acetate / CH2Cl2 / 8 h / Heating | ||
Multi-step reaction with 2 steps 1: tributylphosphine / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 2: methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With 4-methyl-morpholine; 4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride at 20℃; for 2h; | |
99% | With thionyl chloride at 0 - 20℃; for 13.5h; | Methyl cinnamate 1e. In a flask of 100mL provided with magnetic stirrer, 45mL of MeOH (1100mmol; 10 equiv.) were mixed with 15g of cinnamic acid (101.31mmol; 1 equiv.) and 11.00mL of SOCl2 (1.4 equiv.). The mixture was cooled to 0°C and stirred 1.5h, thereafter, this mixture was continuously stirred at room temperature for 12h. After concentration in rotatory evaporator a colourless oil was obtained, this oil was redissolved in 50mL of CH2Cl2 and concentrated K2CO3 solution was added (pH 10). The product was extracted with CH2Cl2 (20× 3mL) and after the distillation a yellow oil was obtained. The product was purified by flash chromatography (n-hexane/ethyl acetate 9/1) to afford a white solid that corresponded to a pure 1e product in 99% yield (m.p. 31°C). 1H NMR (CDCl3, 400MHz) δ 3.80 (s, 3H), 6.44 (d, J=16.4, 1H), 7.69 (d, J=16.0, 1H), 7.11-7.23 (m, 5H). 13C NMR (CDCl3, 100MHz) δ 51.8, 118.0, 128.2, 129.0, 130.4, 134.6, 145.0, 167.5. HRMS (EI): calcd. for C10H10O2 [M]+: 162.0681, found: C10H10O2: 162.0701. |
98% | With 4-methyl-morpholine; 4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride for 2h; |
98% | With sulfuric acid at 20 - 75℃; for 12h; | 1.1. General methods for propiolic acids (A1-A8) To a solution of cinnamic acid (0.96 g, 6.48 mmol) in methanol (50 mL) at room temperature was added concentrated sulfuric acid (0.50 mL). The resulting solution was allowed to stir at 75 °C. The reaction was monitored by TLC. After reaction completed, the solution was diluted with water (200 mL) and the aqueous layer was extracted with dichloromethane (4×50 mL). The combined organic layer was washed with saturated NaHCO3 solution and then washed with water. The solvent was dried over anhydrous Na2SO4, filtered, and concentrated in vacuum to afford methyl cinnamate (1.03 g, 98%). |
97% | With dodeca-tungstophosphoric acid for 4h; Reflux; | |
97% | With sulfuric acid at 100℃; for 12h; Sealed tube; Molecular sieve; Further stages; | |
96% | With thionyl chloride for 4h; Reflux; | |
94% | With silicium tetrachloride for 5h; Heating; | |
93.07% | With N-benzyl-N,N,N-trimethyl-ammonium chloride; toluene-4-sulfonic acid at 76℃; for 3h; | 1-5 Weigh 7.41g (0.05mol) cinnamic acid and 4.81g (0.15mol) methanol, put them into a three-necked flask, stir and heat to 76°C,Then add 3.66g (30%) catalyst BTAC-PTSA to the three-necked flask and perform heating and reflux reaction at this temperature, the reaction time is 3h; after the reaction is over, the reaction liquid is hot and divided into two phases of water and oil through a separatory funnel , The water phase is vacuum dried at 50°C to recover the catalyst; the oil phase is poured into a beaker while it is hot and the beaker is placed in a 45°C water bath, and an appropriate amount of 4% sodium carbonate solution is added under constant stirring until it is weakly alkaline ( pH=7~8), stand for layering, remove the water phase; add three times the volume of 5 deionized water to the oil phase under constant stirring to precipitate crystals, then suction filter and wash with deionized water until the filtrate is neutral. White or light yellow solid, after drying, the target product methyl cinnamate is obtained, and the yield is 93.07% |
87% | With 1,3-diazabicyclo[5.4.0]-undec-7-ene; 5-hydro-3-oxaoctafluoropentanesulfonyl fluoride In dichloromethane at 20℃; for 37h; | |
82% | With 1,3,5-trichloro-2,4,6-triazine; anhydrous sodium carbonate at 50℃; for 0.166667h; Sonication; | General Procedure General procedure: The carboxylic acid (0.271 mmol), TCT (0.050 g, 0.271 mmol), PS-Ph3P (0.009 g, 0.027 mmol, loading 3.0 mmol/g), and Na2CO3 (0.057 g, 0.542 mmol) were added to MeOH (0.5 mL). Then the mixture was sonicated in an ultrasonic bath (Elmasonic S 30H) at 50°C for the specified time. After completion, the crude mixture was filtered through a short pad of silica to obtain the product after solvent evaporation. Whenever necessary, the product was further purified by flash chromatography. |
82% | With sulfuric acid for 4h; Reflux; | |
79% | Stage #1: Cinnamic acid With 1H-imidazole; iodine; triphenylphosphine In dichloromethane at 20℃; for 0.0833333h; Stage #2: methanol In dichloromethane at 20℃; | |
78% | With diphosphorus pentoxide Heating; | |
78% | for 15h; Heating; | |
73% | With bismuth trifluoromethanesulphonate for 5.5h; Reflux; | |
71% | With sulfuric acid for 24h; Reflux; | General procedure for the synthesis of compounds 9-12 and 21-29 General procedure: After dissolving the carboxylic acid in the alcohol, three drops of H2SO4 95% were added to the solution and the mixture was refluxed for 24 h. The solvent was evaporated under reduced pressure and water was added to the crude mixture. The pH of the aqueous layer was adjusted to 7 adding drops of a saturated solution of NaHCO3 and brine was added in the mixture. The aqueous layer was extracted three times with ethyl acetate; the organic layer was dried over Na2SO4 and the solvent was evaporated under reduced pressure yielding the final compound. Further purification step was made when it was necessary. |
70% | With oxygen; potassium carbonate In hexane at 20℃; for 14h; Sonication; | |
68% | With iron(III) perchlorate for 3h; Ambient temperature; | |
68.5% | With sulfuric acid for 4h; Heating; | |
67.2% | Stage #1: Cinnamic acid With thionyl chloride In 1,4-dioxane at 0℃; for 0.5h; Stage #2: methanol In 1,4-dioxane at 25℃; for 12h; | The first step: the preparation of methyl cinnamate The cinnamic acid (1.62g, 10mmol)After dissolving in dioxane (30 mL),Under stirring at 0 °C, thionyl chloride (3.54 g, 30 mmol) was added in portions,After 30 minutes, methanol (0.48 g, 15 mmol) andA mixture of dioxane (10 mL),After the addition was complete, the mixture was stirred at 25°C for 12 hours.The solvent was evaporated under reduced pressure with a rotary evaporator.1.09 g of colorless oil was obtained, yield: 67.2%. |
54% | With beef pancreas lipase at 20℃; for 12h; | |
20% | With nickel (II) chloride for 14.5h; Heating; | |
With sulfuric acid for 5h; Heating; | ||
With toluene-4-sulfonic acid Reflux; | ||
With sulfuric acid for 12h; Reflux; | ||
With sulfuric acid Reflux; | ||
With sulfuric acid | ||
With hydrogenchloride at 20℃; | ||
With hydrogenchloride In lithium hydroxide monohydrate for 8h; Reflux; | ||
With sulfuric acid for 16h; Reflux; | ||
With thionyl chloride at 0 - 80℃; | ||
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With sodium hydroxide; dihydrogen peroxide | |
94% | With Merrifield resin-supported N3=P(MeNCH2CH2)3N at 23 - 25℃; for 3h; Inert atmosphere; | General procedure for room-temperature transesterifications and amidations General procedure: A round bottom centrifuge tube containing catalyst 4 (6.7 mol % based on the percent phosphorus determined by elemental analysis or as otherwise stated in the footnotes of the corresponding Tables) was equipped with a rubber septum and two magnetic stir bars for extra stirring efficiency. After flushing the tube with argon, it was charged via syringe with a higher ester (5 mmol) and MeOH (5 mL) for transesterifications. For amidations, the tube was similarly charged with an ester (2 mmol), amino alcohol (2 mmol), and THF (3 mL). The reaction mixture was vigorously stirred at room temperature (23-25 °C) and progress of the reaction was monitored by thin layer chromatography. Upon completion of the reaction, the reaction mixture was filtered through Whatman No. 1 filter paper and washed with 3 × 10 mL of THF. The combined organics were subjected to short-path silica gel chromatography (0-20% ethyl acetate in hexanes v/v) to obtain an analytically pure product. In the case of amides, products were purified using a short-path silica gel column eluted with dichloromethane/methanol (95:5, v/v). |
60 % Chromat. | at 25℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro bis(acetonitrile) palladium(II); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In water; toluene; at 110℃; under 22502.3 Torr; for 3h;Autoclave; | In a typical experiment, PdCl2(MeCN)2 (0.05 mmol), L2'(0.1 mmol) (or the other ligand), H2O (2 mmol) were mixed with phenylacetylene (2.5 mmol, or the other alkyne), methanol (1 mL,or the other alcohol) and toluene (2 mL). The mixture was added in a 50 mL sealed Teflon-lined stainless steel autoclave, which was pressured with 3.0 MPa CO. Then the reaction mixture was stirred vigorously at the reaction temperature for some time. Upon completion, the autoclave was cooled down to room temperature and slowly depressurized. The solution was analyzed by GC to determine the conversions (n-dodecane as internal standard) and the selectivities (normalization method), and the products were further identified by GC-mass spectrometry. The structures of the some obtained products were further confirmed by 1H NMR and13C NMR. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | at 210℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With magnesium bis(N,N-diisopropylamide) In diethyl ether at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With n-butyllithium; diethylaluminium chloride In tetrahydrofuran; hexane at -20℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | Stage #1: Methyl cinnamate; 2,2,2-trichloroethyl sulfamate With tetra(trifluoroacetamidato)dirhodium(II); magnesium oxide In chlorobenzene at -40℃; for 1h; Stage #2: With [bis(acetoxy)iodo]benzene In chlorobenzene at 25℃; Further stages.; | |
With [bis(acetoxy)iodo]benzene; magnesium oxide In chlorobenzene at -10 - 23℃; for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | at 64℃; for 65h; | |
88.1% | With sodium methylate at 60℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 51 percent / dihydroquinidine 4-chlorobenzoate, N-methylmorpholine N-oxide / OsO4 / acetone; H2O; toluene / 1 h / -7 °C 2: 88 percent / triethylamine / CH2Cl2 / 63 h / 0 °C 3: 91 percent / K2CO3 / dimethylformamide; H2O / 24 h / 20 °C 4: 95 percent / NaN3 / methanol; H2O; methyl formate / 46 h / 50 °C 5: 1.) triethylamine, 4-(dimethylamino)pyridine, 2.) H2 / 2.) Pd-C / 1a.) ethyl acetate, 20 deg C, 4h, 1b.) MeOH, 3h, 2.) 68h | ||
Multi-step reaction with 6 steps 1.1: dichloromethane / 50 h / Reflux 2.1: lipase PS-C M. miehei / hexane / 55 h / 30 °C / Enzymatic reaction 3.1: magnesium dibromide etherate / diethyl ether / 3.5 h / -55 - 3 °C 4.1: tetrahydrofuran / 3 h / -4 - 25 °C 5.1: sodium hydride / tetrahydrofuran; mineral oil / 3 h / -15 °C / Inert atmosphere 5.2: -15 - 20 °C / Inert atmosphere 6.1: caesium carbonate / tetrahydrofuran / 1.5 h / 20 °C | ||
Multi-step reaction with 7 steps 1.1: dichloromethane / 50 h / Reflux 2.1: lipase PS-C M. miehei / hexane / 55 h / 30 °C / Enzymatic reaction 3.1: magnesium dibromide etherate / diethyl ether / 3.5 h / -55 - 3 °C 4.1: tetrahydrofuran / 3 h / -4 - 25 °C 5.1: sodium hydride / tetrahydrofuran; mineral oil / 3 h / -15 °C / Inert atmosphere 5.2: -15 - 20 °C / Inert atmosphere 6.1: magnesium methanolate / tetrahydrofuran / 25 h / 20 °C 7.1: triethylamine |
Multi-step reaction with 7 steps 1.1: dichloromethane / 50 h / Reflux 2.1: lipase PS-C M. miehei / hexane / 55 h / 30 °C / Enzymatic reaction 3.1: magnesium dibromide etherate / diethyl ether / 3.5 h / -55 - 3 °C 4.1: tetrahydrofuran / 3 h / -4 - 25 °C 5.1: sodium hydride / tetrahydrofuran; mineral oil / 3 h / -15 °C / Inert atmosphere 5.2: -15 - 20 °C / Inert atmosphere 6.1: lithium carbonate / tetrahydrofuran / 3 h / 20 °C 7.1: caesium carbonate / methanol; tetrahydrofuran / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48%; 52% | platinum(II) bis(acetylacetonate); 1,3-P,P'-di(2-phospha-1,3,5,7-tetramethyl-6,9,10-trioxatricyclo[3.3.1.1{3.7}decyl])-propane; methanesulfonic acid; In diethylene glycol dimethyl ether; at 115℃; under 30003 Torr; for 1h; | Example 1 was repeated except that the co-reactant was 30 ml methanol and that as acetylenically unsaturated compound 10 ml phenyl acetylene was used. The reaction time was 1 hour. A phenyl acrylate formation rate of 1000 turnovers per hour per mol Pt was calculated. The products consisted of 52% of linear 3-phenyl acrylate and 48% of 2-phenyl acrylate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine; In methanol; at 60℃; for 20h; | Production Example 22-1: 3-Phenylpropionic acid hydrazide: Methyl trans-cinnamate (1.0 g) and hydrazine (1.2 mL) were heated in methanol (25 mL) at 60C for 20 hours. The reaction solution was concentrated under reduced pressure, and the resulting residue was purified through silica gel column chromatography (ethyl acetate/methanol = 95/5)to obtain a mixture of the entitled compound and an olefin-unreduced compound (2/1) (499 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 79% 2: 15% | With lithium hexamethyldisilazane In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide at -78℃; for 0.5h; | |
1: 32% 2: 63% | With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With potassium carbonate In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; acetone | 3 mPEG5K Cinnamic Acid Methyl Ester (Compound 5) Example 3 mPEG5K Cinnamic Acid Methyl Ester (Compound 5) A mixture of mPEG5K tosylate (compound 4, 40.0 g, 7.76 mmol), 4-hydroxycinnamic acid methyl ester (compound 3, 13.0 g, 73.0 mol), and anhydrous potassium carbonate (10.1 g, 73.4 mmol) in 400 mL of reagent grade acetone was refluxed overnight, followed by removal of the solvent from the reaction mixture on the rotovap. The solid residue was dissolved in DCM and washed with 0.2N HCl twice. The DCM layer was dried over anhydrous sodium sulfate and filtered. The solvent was partially removed on the rotovap and the crude product was precipitated by adding ether, collected by vacuum filtration, and washed with ether. This crude product was recrystallized from 12% DMF/IPA (v/v) to give 38.2 g of product in 95% yield: 13C NMR (75.4 MHz, CDCl3) δ 167.18, 160.16, 144.04, 129.28, 126.79, 114.92, 114.58, 71.63-67.25 (PEG), 58.74, 51.30. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2,6-di(2-ethylhexyl)pyridine; oxygen; palladium diacetate; acetic anhydride at 0 - 90℃; for 36.25h; optical yield given as %de; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 51% 2: 46% | With palladium(II) trifluoroacetate; copper diacetate In 1,2-dichloro-ethane at 100℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With sodium acetate; silver trifluoroacetate; In acetonitrile; at 60℃; for 24h;Schlenk technique; Inert atmosphere; | General procedure: Under N2 atmosphere, NaOAc (4.0 equiv), PPh3 1a (0.5 mmol), PdCl2 (10.0 mol %), AgOOCCF3 (5.0 equiv), CH3CN (2.0 mL) and methyl acrylate 2a (0.6 mmol) were successively added into a Schlenk reaction tube. Then the mixture was stirred at 60 C for 24 h. After cooling to room temperature, the solvent was evaporated in vacuo and then purified by flash column chromatography on silica gel to give the pure product 3a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | With sodium acetate; silver trifluoroacetate; palladium dichloride; In acetonitrile; at 60℃; for 24h;Schlenk technique; Inert atmosphere; | General procedure: Under N2 atmosphere, NaOAc (4.0 equiv), PPh3 1a (0.5 mmol), PdCl2 (10.0 mol %), AgOOCCF3 (5.0 equiv), CH3CN (2.0 mL) and methyl acrylate 2a (0.6 mmol) were successively added into a Schlenk reaction tube. Then the mixture was stirred at 60 C for 24 h. After cooling to room temperature, the solvent was evaporated in vacuo and then purified by flash column chromatography on silica gel to give the pure product 3a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: hydroquinine 1,4-phthalazinediyl diether; potassium osmate; 4-methylmorpholine N-oxide / water; <i>tert</i>-butyl alcohol / 25 °C 2.1: hydrogenchloride; hydrogen; 5%-palladium/activated carbon / methanol / 30 h / 25 °C / 1275.13 - 3000.3 Torr 3.1: hydrogenchloride; 5% rhodium-on-charcoal; hydrogen; 5%-palladium/activated carbon / methanol / 17 h / 50 °C / 3000.3 Torr 4.1: lithium hydroxide monohydrate / water; methanol / 25 °C 4.2: Amberlyst IR-120 H+-form |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | Stage #1: (E)-3-phenylacrylic acid With potassium carbonate In N,N-dimethyl acetamide at 110℃; for 0.5h; Stage #2: methyl salicylate at 110℃; for 24h; | Methyl 2-Methoxybenzoate (3a); Typical Procedure General procedure: A mixture of 2-methoxybenzoic acid (3.8 g, 25 mmol) and K2CO3 (2.07 g, 15 mmol) in DMA (50 mL) was stirred at 110 °C for 0.5 h. Methyl salicylate (5.70 g, 37.5 mmol) was added and the resulting mixture was stirred for 24 h. The solvent was then removed in vacuo. After cooling to r.t., K2CO3 (2.42 g, 17.5 mmol) and water (50mL) were added to hydrolyze the excess methyl salicylate. The resulting mixture was heated at 60 °C until methyl salicylate disappeared on TLC. Then, the solution was extracted with EtOAc (3 ×20 mL). The organic layer was washed with water, sat. aq NaCl solution,and dried (anhyd MgSO4). Evaporation of solvent in vacuoafforded methyl 2-methoxybenzoate (3.82 g, 92%). More than 90% of salicylic acid was recovered as a white precipitate by acidifying the aqueous phase with 1 M HCl. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With potassium <i>tert</i>-butylate In tetrahydrofuran; ethyl acetate at 20℃; for 5h; Inert atmosphere; | Typical procedure for ether synthesis General procedure: To a 10 ml flask equipped with a magnetic stirrer under N2, were added cinnamyl bromide 1a (197 mg, 1.0 mmol), THF (10 ml), ethyl acetate (106 mg, 1.2 mmol), t-BuOK (224 mg, 2 mmol). After stirring at room temperature for 5 h, the reaction mixture was quenched with saturated ammonium chloride. The aqueous phase was extracted with 20 ml of diethyl ether for three times. The combined organic layers were dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was purified by column chromatography on silica gel using PE/EA to afford product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium carbonate In N,N-dimethyl-formamide at 120℃; for 4h; | Indolizines 5, 6 and 9; General Procedure General procedure: Pyridine derivative 1 (0.40 mmol, 2.0 equiv) and α-halo carbonyl compound 2 (0.42 mmol, 2.1 equiv) in DMF (0.20 mL) were heated at 60 °C in a test tube with a stopper for 4 h to form 3 in situ. Then alkene 4 (0.20 mmol, 1.0 equiv), Na2CO3 (0.60 mmol, 3.0 equiv),TEMPO (0.80 mmol, 4.0 equiv), and further DMF (1.80 mL) were added to the tube; the mixture was heated at 120 °C for an additional 4 h(TLC monitoring). The mixture was cooled to r.t., poured into water,and extracted with CHCl3 (3 × 10 mL). The combined extracts were washed with sat. brine, dried (Na2SO4), and filtered; solvent was removed under reduce pressure. The residue was purified by flash chromatography(silica gel, PE-EtOAc) to give the corresponding indolizine. |
With potassium dichromate In N,N-dimethyl-formamide at 80℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: cairicoside III With potassium hydroxide at 90℃; for 2h; Stage #2: sodium methylate at 20℃; for 0.0833333h; | 3.5. Alkaline Hydrolysis of 1-6 General procedure: Compounds 1-6 (7 mg each) in 5% KOH (3 mL) were refluxed at 90 °C for 2 h, respectively. Thereaction mixture was acidified to pH 4.0 with 2 mol/L HCl and extracted with hexane (3 mL × 2) andn-BuOH (3 mL × 2). The organic layer was washed with H2O, dried over anhydrous Na2SO4, thenmethylated following [10]. The hexane extract, was combined with 0.1 mL 0.5 M CH3ONa solution,then shaken for 5 min at room temperature, before adding 5 μL CH3COOH and 1 g anhydrous CaCl2powder, heating for 1 h, followed by centrifugation for 2-3 min at 2000-3000 rpm.min-1. Thesupernatant was analyzed by GC-MS on a TRACE GC ULTRA DSQ II intrument under the followingconditions: 30 m × 0.25 mm × 0.25 μm, TG-5MS (Thermo) column; He, 0.8 mL/min; 40 °C, 3min;50-310 °C, Δ10 °C/min, 70 eV. 2-Methylbutyric acid methyl ester (tR 4.39 min) m/z [M+H]+ 117 (5),101 (23), 88 (96), 57 (100), 41 (55), 29 (45), 27 (19), and trans-cinnamic acid methyl ester (tR 13.29 min)m/z [M]+ 162 (40), 131 (100), 103 (66), 77 (32), from 1-6 was identified. n-Butyric acid methyl ester (tR4.37 min) m/z [M]+ 101 (33), 88 (100), 57 (70), 41 (35) from 2. n-Octanoic acid methyl ester (tR 10.82 min):m/z [M]+ 158 (4), 127 (18), 87 (45), 74 (100), 43 (22) from 3 was identified. n-Decanoic acid methylester (tR 12.37 min): m/z 172 [M]+ (4), 155 (5), 143 (30), 129 (5), 87 (59), 74 (100), 55 (18) from 4 and 6was identified. The 2-methylbutanoic acid was proved to have an S configuration by comparing thespecific rotation with that of authentic 2S-methylbutanoic acid [11]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrabutylammonium perchlorate; triethylamine In tetrahydrofuran at 25℃; Electrochemical reaction; Inert atmosphere; | 4.2. Typical procedure of electroreductive coupling of 1 with 2 General procedure: A 0.3 M solution of Bu4NClO4 in THF (15 mL) was placed in the cathodic chamber of a divided cell (40 mL beaker, 3 cm diameter, 6 cm height) equipped with a platinum cathode (5 5 cm2 ), a platinum anode (2 1 cm2), and a ceramic cylindrical diaphragm (1.5 cm diameter). A 0.3 M solution of Et4NOTs in DMF (4 mL) was placed in the anodic chamber (inside the diaphragm). Benzophenone (1a) (182 mg, 1.0 mmol), methyl acrylate (2a) (0.45 mL, 5.0 mmol), TMSCl (0.64 mL, 5.0 mmol), and TEA (0.70 mL, 5.0 mmol) were added to the cathodic chamber. After 300 C (3 F/mol for 1a) of electricity was passed at a constant current of200 mA at 25 C under nitrogen atmosphere, the catholyte was evaporated in vacuo. The residue was dissolved in diethyl ether (20 mL) and insoluble solid was filtered off. After removal of the solvent in vacuo, the residue was purified by column chromatography on silica gel (hexanes-EtOAc) to give 3a (325 mg) in 95% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: 2-benzofuran-1(3H)-one With lithium diisopropyl amide In tetrahydrofuran for 0.25h; Cooling with acetone-dry ice; Stage #2: Methyl cinnamate In tetrahydrofuran at 20℃; for 1h; Cooling with acetone-dry ice; Stage #3: With boron trifluoride diethyl etherate In dichloromethane for 0.25h; | 3,4-Dihydro-9-hydroxy-1(2H)-anthracenone (1): General procedure: Compound 1 was prepared according to procedure in: Broom, N. J. P.; Sammes, P. G. J. Chem. Soc. Perkin Trans 1 1981, 465-470. A solution of phthalide (136 mg, 1 mmol) in THF was cooled in a dry ice/acetone bath. A LDA solution (1 mL, 1M in THF) was added to phthalide solution and stirred for 15 min. A solution of cyclohexenone (98 mg, 1 mmol) was added and stirred for 30 min. The reaction mixture was allowed to warm to room temperature and stirred for 30 min. The mixture was poured into a 2N HCl solution and the organic layer extracted with ethyl acetate. Organic layer was dried over Na2SO4, filtered and concentrated under vacuum. The residue was dissolved in CH2Cl2 and treated with BF3OEt2 (140 mg, 1 mmol) and stirred for 15 min. The mixture was poured over water and extracted with CH2Cl2. Residue was purified by silica gel column chromatography (hexanes/ethyl acetate, 4:1): yield: 95 mg, 45%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With sodium methylate In methanol; toluene at 30℃; Reflux; | Synthesis of pyrazolidin-3-ones (2a-o); general procedure General procedure: Substituted phenyl hydrazine hydrochloride (0.02 mol) was added to a mixture of sodium methoxide (0.05 mol), anhydrous methanol (6 mL) and toluene (21 mL). Then, a solution of the α,β-unsaturated acid esters (0.06 mol) in anhydrous methanol (6 mL) was added dropwise at 30-35 °C for 0.5 h, after which the mixture was refluxed until the starting material was completely consumed as judged by TLC. After reaction completion, the mixture was evaporated under reduced pressure. Water (20 mL) was added to the residue and the pH was adjusted to 6.5. The solvent was cooled to 1 °C, allowed to standand filtered. The solid was recrystallised from ethyl acetate to give compounds 2a-o. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 89 %Chromat. 2: 11 %Chromat. | With hydrogen In water at 23℃; Overall yield = 100 %Chromat.; chemoselective reaction; | Hydrogenation of unsaturated compounds. General procedure: Volumetric setup for hydrogenation [15] consisted ofthermostated glass reactor with a jacket and a gasburette. 10 mL of 95% ethanol, 50 mg of 5%Pd/C-SiO2 containing 2.5 mg (0.024 mmol) of Pd, 2.34 mmolof ketone or ester were put in a 30 mL reactor. Thereaction was performed with stirring at atmosphericpressure and 23±1°. The volume of consumed hydrogenwas measured at constant pressure by matchingthe levels of a liquid in the burette and in theequilibrating vessel. After the hydrogenation wascomplete (the volume of consumed hydrogen becameconstant), 0.20 g (2.34 mmol) of ethyl acetate wasadded to the mixture, and the catalyst was filtered off.The composition and yield of the products weredetermined by GLC. Physico-chemical properties ofthe prepared compounds coincided with the referencedata [16-18]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 47.3 %Chromat. 2: 7.3 %Chromat. | With rhodium(III) chloride; lithium tetrafluoroborate; carbon monoxide; water; lithium iodide In toluene at 220℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 42.7 %Chromat. 2: 19.9 %Chromat. 3: 6.1 %Chromat. | With rhodium(III) chloride; lithium tetrafluoroborate; carbon monoxide; water; lithium iodide In toluene at 220℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 15.4 %Chromat. 2: 10.2 %Chromat. 3: 7.9 %Chromat. 4: 6.8 %Chromat. | With rhodium(III) chloride; lithium tetrafluoroborate; carbon monoxide; water; lithium iodide In benzene at 220℃; for 72h; |
[ 58045-41-3 ]
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