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CAS No. : | 22286-82-4 | MDL No. : | MFCD00026862 |
Formula : | C11H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BOIWYTYYWPXGAT-UHFFFAOYSA-N |
M.W : | 176.21 | Pubchem ID : | 89651 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.24 |
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) : | -5.45 cm/s |
Log Po/w (iLOGP) : | 2.55 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.26 |
Log Po/w (MLOGP) : | 2.49 |
Log Po/w (SILICOS-IT) : | 2.58 |
Consensus Log Po/w : | 2.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.72 |
Solubility : | 0.338 mg/ml ; 0.00192 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.92 |
Solubility : | 0.214 mg/ml ; 0.00121 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.32 |
Solubility : | 0.0841 mg/ml ; 0.000478 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
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 |
---|---|---|
47% | With C51H71CoN4O14(1+)*ClO4(1-); trifluoroacetic acid; In acetonitrile; at 20℃;Electrolysis; Inert atmosphere; | General procedure: The controlled-potential electrolysis of the alkene was carried out in a divided cell equipped with a carbon felt cathode and a zinc plate anode (1×3cm2) at-0.7V vs. Ag/AgCl in the presence of 1at room temperature in 0.1M n-Bu4NClO4 containing acetonitrile. The applied potential between the working and reference electrodes during the electrolysis was maintained constant using a Hokuto Denko HA BF-501A potentiostat, and the electrical quantity was also recorded by it. The concentrations of the catalyst and substrate were 5.0×10-4M and 5.0×10-2M, respectively. After the electrolysis, the electrolyte solution was passed through silica gel with the CHCl3 eluent, then analyzed by GC-MS. Authentic samples of the products from the catalytic reactions (Tables1 and 2) except for those listed below were purchased from Aldrich or Tokyo Kasei Kogyo (TCI). The 2,3-diphenylhexanes (racemic and meso) (DH) were synthesized by reported methods [30], and the mixture of the racemic and meso compound was separated by preparative TLC using hexane as the eluent. 1,1-Diphenylethane, butyl propionate (4a), and octyl propionate (4c) were synthesized by hydrogenation of 1,1-diphenylethylene, butyl acrylate (3a), and octyl acrylate (3c) using Pd/C under 1atm H2, respectively. Ethyl 2-phenylacrylate was synthesized by the acid-catalyzed esterification of 2-phenylacrylic acid in ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
[0229] A mixture of intermediate (6) (0.017 mole) and <strong>[22286-82-4]ethyl 2-phenylacrylate</strong> (0.017 mole) in DMF (100 ml) was stirred for two days. Na2CO3 (1 g) was added. The mixture was stirred for two days. The solvent was evaporated. The residue was dissolved in DCM. The organic layer was separated, washed, dried, filtered and the solvent was evaporated. The residue was triturated in DIPE. The precipitate was filtered off and dried, yielding 10.6 g of ethylphenyl-4-[4-[[[4'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]carbonyl]amino]-phenyl]-1-piperazine propanoate (melting point 195 C.) identified as compound No. 81 in the following table F-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In DMF (N,N-dimethyl-formamide); at 20℃; | N,N-diethylethanamine (0.0271 mol) was added at room temperature to a suspension of compound 17 (0.0129 mol) and ethyl alpha-methylenebenzeneacetate (0.0140 mol) in DMF (100 ml). The mixture was stirred at room temperature over the weekend. The solvent was evaporated. The residue was extracted with CH2Cl2/H2O. The mixture was separated into its layers. The precipitate in the organic layer was filtered off. Yielding: 2.6 g of ethyl 3-(aminocarbonyl)-6,11-dihydro-alpha-phenylspiro[5H-imidazo-[2,1-b][3]benzazepine-11,4'-piperidine]-1'-propanoate monohydrochloride (compound 64). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N,N,N1,N1-tetramethylguanidine; In tetrahydrofuran; hydrogenchloride; | EXAMPLE 1 1-(2-Chlorophenyl)-4,5-dihydro-2[2-(imidazol-1-yl)-1-phenylethyl]imidazole A solution of <strong>[22286-82-4]ethyl 2-phenylprop-2-enoate</strong> (160 g, 0.45 mol), imidazole (36.7 g 0.54 mol) and tetramethylguanidine (2 g, 0.017 mol) in dry tetrahydrofuran (1 L) was heated at reflux temperature for 3 hours. The solvent was removed under reduced pressure and the residue was dissolved in dilute hydrochloric acid. The resulting aqueous solution was washed with ether, basified with dilute aqueous sodium hydroxide and extracted with chloroform. The organic phase was separated, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to yield ethyl 3-(imidazol-1-yl)-2-phenylpropanoate (90 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.d d. d. Ethyl N-(2-ethoxycarbonylethyl)-3-methylamino-2-phenylpropionate 184.47 g of ethyl atropate (of Example 1c) are added dropwise, over a 20 minute period, to 132.16 g of ethyl β-methylaminopropionate (of Example 1a). The mixture is stirred for 18 hours at room temperature under a nitrogen atmosphere. The mixture is combined with 1.8 l. of ether and then the resultant mixture is extracted with two 800 ml portions of 2 N hydrochloric acid. The acid solution is extracted with two 150 ml portions of ether. The aqueous extracts are basified with 50 weight percent aqueous NaOH solution and then extracted with three 900 ml portions of ether. The ether extracts are combined and dried for 18 hours over MgSO4. The combined ether portions are filtered and concentrated in vacuo to yield ethyl N-(2-ethoxycarbonylethyl)-3-methylamino-2-phenylpropionate. | ||
1.d d. d. Ethyl N-(2-ethoxycarbonylethyl)-3-methylamino-2-phenylpropionate 184.47 g of ethyl atropate (of Example 1c) are added dropwise, over a 20 minute period, to 132.16 g of ethyl β-methyl-aminopropionate (of Example 1a). The mixture is stirred for 18 hours at room temperature under a nitrogen atmosphere. The mixture is combined with 1.8 l. of ether and then the resultant mixture is extracted with two 800 ml portions of 2 N hydrochloric acid. The acid solution is extracted with two 150 ml portions of ether. The aqueous extracts are basified with 50 weight percent aqueous NaOH solution and then extracted with three 900 ml portions of ether. The ether extracts are combined and dried for 18 hours over MgSO4. The combined ether portions are filtered and concentrated in vacuo to yield ethyl N-(2-ethoxycarbonylethyl)-3-methylamino-2-phenylpropionate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; | b. Ethyl 3-amino-N-(2-methoxycarbonylethyl)-2-phenylpropionate 59.89 g of ethyl atropate are added dropwise with stirring under a nitrogen atmosphere to 38.55 g of methyl B-alanate. After stirring 18 hours at room temperature, the mixture is taken up in ether and extracted with 2 N HCl solution. The combined acid extracts are made basic with 10% aqueous NaOH solution and extracted with ether. The combined ether extracts are washed with aqueous NaCl solution, dried over anhydrous Na2 SO4, and concentrated in vacuo to afford a crude product of ethyl 3-amino-N-(2-methoxycarbonylethyl)-2-phenylpropionate. | |
With sodium hydroxide; | b. Ethyl 3-amino-N-(2-metoxycarbonylethyl)-2-phenylpropionate 59.89 g of ethyl atropate are added dropwise with stirring under a nitrogen atmosphere to 38.55 g of methyl B-alanate. After stirring 18 hours at room temperature, the mixture is taken up in ether and extracted with 2 N HCl solution. The combined acid extracts are made basic with 10% aqueous NaOH solution and extracted with ether. The combined ether extracts are washed with aqueous NaCl solution, dried over anhydrous Na2 SO4, and concentrated in vacuo to afford a crude product of ethyl 3-amino-N-(2-methoxycarbonylethyl)-2-phenylpropionate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.3 g (91%) | With formaldehyd; sodium ethanolate; sodium hydrogencarbonate; potassium carbonate; In water; toluene; | Example I Ethyl atropate. A solution of diethyl oxalate (75 g, 513 mmole) and ethyl phenylacetate (108 g, 658 mmol) in 300 mL of dry toluene was slowly charged with solid sodium ethoxide (33.3 g, 489 mmol). A mild exothermic reaction was observed and the reaction mixture turned orange. Precipitation of the salt started within 1 hour and the reaction was left at room temperature overnight. The salt was filtered and washed thoroughly with dry ether. The solid was suspended in 200 mL of ether then acidified to pH2 with 5% aqueous hydrochloric acid. The aqueous layer was separated followed by additional extraction with ether (2*50 mL). The combined etheral solution was successively washed with a saturated solution of sodium bicarbonate (50 mL), water (2*50mL) and brine (50 mL), dried over magnesium sulfate and evaporated in vacuum at room temperature (to prevent possible decarboxylation). The resulting yellow oil was charged with water (250 mL) and formaldehyde (81 mL, 37% aqueous solution, 1 mole) and then it was cooled to 0 C. The resulting mixture was charged, very slowly, with potassium carbonate (72 g, 521 mmol), over 30 minutes. The temperature in the reaction flask was not allowed to exceed 15 C. The reaction mixture was stirred at room temperature for an additional two hours. The aqueous solution was extracted with ether (2*50 mL) and the combined ethereal solution was washed with water (2* 50 mL) and brine (50 mL), dried over magnesium sulfate and evaporated. The resulting yellow oil was purified by Kugelrohr distillation (80-85 C., 0.5 mmHg) to yield 82.3 g (91%). 300MHz 1 H NMR (CDCl3)delta7.46-7.31 (m,5 H), 6.37 (d, J=1.17 Hz, 1H), 5.91 (d, J=1.17 Hz, 1H), 4.31 (q, J=7.15 Hz, 2 H), 1.35 (t, J=7.15 Hz, 3 H). IR (neat)2995, 1740, 1610, 1500, 1450, 1405, 1370, 1310, 1200 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydrogencarbonate; sodium thiosulfate; 3-chloro-benzenecarboperoxoic acid; In dichloromethane; | Ethyl 2-Phenyl-2,3-epoxypropionoate. A cooled (0 C.) solution of ethyl atropate (17.5 g, 99.3 mmol) in 300 mL of methylene chloride was slowly charged with m-chloroperbenzoic acid (40.45 g, 119.2 mmol, 85%). The solution was left at room temperature for three days. The resulting slurry was filtered and the solid was washed with methylene chloride (2*30 mL) at 0 C. The combined organic solvent was treated with 1:1 solution of 5% sodium bicarbonate and 3% sodium thiosulfate (3*50 mL), followed by successive washings with water (2*30 mL) and brine (30 mL), then dried over magnesium sulfate and evaporated. The crude yield of the ethyl 2-phenyl-2,3epoxypropionate, which showed at least 90% purity by NMR and was clean enough to be carried on to the next step, was 17.9 g (94%). A pure colorless product was obtained by Kugelrohr distillation of the oil in the presence of solid potassium carbonate to prevent polymerization (100 C., 0.3 mmHg) and yielded 17.1 g (89.6%). 300 MHz1 H NMR (CDC13) delta7.51-7.33 (m, 5 H), 4.23 (q, J=7.18 Hz, 2 H), 3.40 (d, J=7.11 Hz, 1H), 2.94 (d, J=7.11 Hz, 1 H), 1.26 (t, J=7.18 Hz, 3 H). IR (neat) 3000, 1780, 1450, 1370, 1300, 1205 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; In Petroleum ether; | Method A 1-Phenyl-2-acetoxy-cyclohex-3-ene-1-carboxylic-acid-ethyl-ester 1 mole (170 g) of ethyl atropate, 210 g of crotonaldehyde, 150 g of anhydrous sodium acetate and 0.6 l of acetanhydride are heated to boiling for 6 h. while stirring. Subsequently the main amount of the liquid phase is distilled off under vacuum, and the residue is extracted with 1 liter of hot ligroin. The residue of the ligroin phase is distilled. The product -- although being pure according to gas chromatography -- distills in a wide boiling range: b.p.0,1 130-165C. Yield: 105 g. It crystallizes when allowed to stand. M.P. 72-73C (from petroleum ether). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium ethanolate; sodium; toluene-4-sulfonic acid;SiO2; In ethanol; ethyl acetate; toluene; benzene; | EXAMPLE 11 (acetoacetate route) Ethyl 4-ethoxy-2-oxo-5-phenyl-3-cyclohexenecarboxylate To a cooled solution of sodium ethoxide (from 2.3 g. sodium and dry ethanol, 30 ml.) was added with shaking ethyl acetoacetate (13 g.). When homogeneous the mixture was treated with ethyl atropate (17.7g.) and then heated under reflux for 16 hrs. After cooling the mixture was diluted with 500 ml. water and ether extracted. The ether extracts were discarded. Acidification of the aqueous portion with 2N-HCl followed by ether extraction gave after evaporation of solvents a dione of formula II, viz- ethyl 2,4,dioxo-5-phenylcyclohexanecarboxylate. The latter compound (5 g.) and p-toluenesulphonic acid (0.5 g.) was dissolved in a mixture of dry EtOH (50 ml.) and benzene (300 ml.) and heated under reflux with azeotropic removal of water for 24 hrs. After cooling the mixture was shaken with excess aqueous Na2 CO3 solution, washed with water, dried over Na2 SO4 and the solvents removed by distillation under reduced pressure. The residual crude product weighed 4.2 g. Purification by chromatographing twice on 20 * 40 cm SiO2 plates, developing with a mixture of toluene and ethyl acetate (2:1 by volume) and eluding the desired component with ether afforded ethyl 4-ethoxy-2-oxo-5-phenyl-3-cyclohexenecarboxylate as a viscous oil, (lambdamax 251 nm:epsilon16,180). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | 3-{4-[4-((S)-2-Methyl-1-phenyl-propylcarbamoyl)-2-phenyl-quinolin-3-ylmethyl]-piperazin-1-yl}-2-phenyl-propionic acid ethyl ester Following the procedure of Description 20 but starting from 2-phenyl-3-piperazin-1-ylmethyl-quinoline-4-carboxylic acid ((S)-2-methyl-1-phenyl-propyl)-amide (compound of Description 16) and using <strong>[22286-82-4]2-phenyl-acrylic acid ethyl ester</strong> afforded the title compound. (reaction yield: 47%, conversion yield: 70%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | To a cooled suspension of sodium hydride (60% in oil dispersion, 33.6 g, 0.84 mol) in xylene (670 mL) was slowly added EtOH (85 mL) at 0 C. Diethyl oxalate (183.0 g, 1.25 mol) was slowly added thereto and then 3 (205.3 g, 1.25 mol) was added. After stirring at room temperature for 14 h, the precipitated white powder (320.0 g) was collected by filtration with IPE. The obtained powder was dissolved in H2O (405 mL), and then 37% aqueous HCHO (226 mL) was added. After the mixture was stirred for 1 h, K2CO3 (153 g, 1.11 mmol) was added thereto, and the stirring was continued for 14 h. The reaction mixture was poured into a mixture of H2O (1000 mL) and Et2O (500 mL). The organic layer was washed with H2O and brine, dried and concentrated to provide 4 (220 g, quantitative) as an oil. 1H NMR (CDCl3) delta: 1.33 (3H, t, J = 7.1 Hz), 4.29 (2H, q, J = 7.1 Hz), 5.88 (1H, d, J = 1.2 Hz), 6.34 (1H, d, J = 1.2 Hz), 7.20-7.43 (5H, m). | |
82% | With potassium carbonate; In water; N,N-dimethyl-formamide; at 110℃; for 3h; | Synthesis of ethyl 2-phenylacrylateA DMF (90 mL) solution of ethyl phenylacetate (1.59 mL, 10 mmol), K2C03 (1.38 g, 10 mmol), and 37% formalin (1.15 mL, 15 mmol) was stirred at 1 10C for 3 h and then cooled to room temperature. Water was added (400 mL) and the reaction mixture was extracted with Et20 (3 x 175 mL each). The Et20 layers were pooled together, dried with MgS04 and then concentrated under reduced pressure to give the title compound as a yellow liquid (1.45 g, 82%). NMR (400 MHz, CDCl3) delta 7.23 - 7.41 (m, 5 H), 6.31 (s, 1 H), 5.85 (s, 1 H), 4.25 (q, J = 7.0 Hz, 2 H), 1.29 (t, J = 7.0 Hz, 3 H). |
With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 90℃; for 6 - 7h;Product distribution / selectivity; | The solution of ethyl phenylacetate (5 g, 30 mmol), potassium carbonate (6.31 g, 45 mmol) and paraformaldehyde (1.37 g, 45 mmol) in 1-methyl-2- pyrrolidinone (30 ml) was heated at 90 C for 7 hours. The mixture was poured into water (100ml) and extracted with ethylacetate (50 ml x 3). The combined organic layers were washed with water (50 ml x 2), brine (50 ml x 2), dried over anhydrous sodium sulphate and evaporated under vacuo. The residue was purified by column chromatography on silica gel using the 1% ethyl acetate in hexane as the eluent to provide 2-phenyl-acrylic acid ethyl ester (3 g) as colourless liquid. Then this compound (3 g, 17 mmol) and benzylamine (1.82 g, 17 mmol) in toluene was refluxed for 4 hours. The mixture was poured into water (50ml) and extracted with ethylacetate (20 ml x 3). The combined organic layers were washed with water (10 ml x 2), brine (10 ml x 2), dried over anhydrous sodium sulphate and evaporated under vacuo. The residue was purified by column chromatography on silica gel using the 5% ethyl acetate in hexane as the eluent to provide the titled compound (3.5 g) as brown liquid.1HNMR (DMSOd6): delta 1.17 - 1.19 (3H, t), 2.23 (1 H, bs), 2.68 - 2.72 (1H, m), 3.06 - 3.11 (1 H, t), 3.69 - 3.70 (2H1 d), 3.77 - 3.81 (1 H, m), 4.02 - 4.09 (2H, q), 7.20 - 7.22 (2H, m), 7.26 - 7.32 (8H1 m) m/z: 284 (M+1) Example 61-(2,4-Dihvdroxy-benzenesulfonv?-3-phenyl-5-f1-pyridin-2-yl-methylidene1- piperidin-4-oneStep A: Preparation of 2-Phenyl-acrylic acid ethyl esterThe solution of 10 g of ethyl phenylacetate (60.97 mmol) in 1 -methyl-2- pyrrolidinone (50 ml) containing potassium carbonate (10.9 g, 79.3 mmol) was treated with paraformaldehyde (2.37 g, 79.3 mmol) at 90 C for 6 h. After completion of reaction, the mixture was cooled to room temperature, diluted with water (50 ml) and pH was adjusted to 7 using aqueous hydrochloric acid. The mixture was poured into water (100ml) and extracted with ethylacetate (50 ml x 3). The combined organic layers were washed with water (50 ml x 2), dried over anhydrous sodium sulphate and evaporated under vacuo. The residue was purified by column chromatography on silica gel using the 10% ethyl acetate in hexane as the eluent to provide the titled compound (3.5 g) as yellow liquid.1HNMR (DMSOd6): delta 1.34-1.37 (3H, t), 4.29-4.34 (2H, m), 5.9 (IH, d), 6.3 (IH, d), 7.36-7.39 (3H, m), 7.43-7.44 (2H, m). <n="82"/>m/z:177 (M+1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
TO a solution of 3-ACETYLTHIOMETHYLQUINOLINE (0. 65g) in ethanol (6ml) was added aqueous sodium hydroxide (1. 5ML, 2M). After 10MIN a solution of ethyl 1-PHENYLPROPENOATE (J R Ames and W Davey, J Chem Soc, 1958,1794) (0.62g) in ethanol (2ML) was added and after stirring for 30min the solution was partitioned between aqueous ammonium chloride and diethyl ether. The organic layer was dried (MgSO4) and evaporated and the residue chromatographed on silica eluting with hexane-ethyl acetate mixtures to give the subtitle compound (0 : 64g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | In N,N-dimethyl-formamide; for 1h; | Ethyl 2-phenylacrylate (1 10 mg, 0.62 mmol) was dissolved in DMF (2 mL) and then pyrrolidine (206 mu, 2.5 mmol) was added. The reaction was stirred for 60 minutes and then diluted with 10 mL of Et20 and washed with water. The ether layer was dried with MgSC and then dried under reduced pressure to give ethyl 2-phenyl-3-(pyrrolidin-l-yl)propanoate as a yellow oil (142 mg, 92%). NMR (400 MHz, CDCl3) delta 7.20 - 7.41 (m, 5 H), 4.03 - 4.24 (m, 2 H), 3.81 (dd, J = 9.8, 4.77 Hz, 1 H), 3.34 (t, J = 10.9 Hz, 1 H), 2.41 - 2.67 (m, 5 H), 1.74 (s, 4 H), 1.22 (t, J = 7.2 Hz, 3 H). MS ESI [M + H]+ 248.1 , calcd for [C5H21NO2 + H]+ 248.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With triethylamine; at 20℃; for 18h; | To a mixture of 4 (110 g, 0.628 mol) in Et3N (96 mL, 0.690 mol) was added beta-alanine·HCl (106 g, 0.690 mol), and then the mixture was stirred at room temperature for 18 h. The resulting white slurry was dispersed between Et2O and H2O, and then the organic layer was washed with brine. The product was back-extracted with 3 N HCl 200 mL × 2). The aqueous phase was washed with Et2O and made basic with 12 N NaOH (100 mL) and extracted with Et2O (×2). The organic layer was dried and concentrated to provide 5 (101.0 g, 55%) as an oil. 1H NMR (CDCl3) delta: 1.17-1.29 (6H, m), 2.46 (2H, t, J = 6.7 Hz), 2.90 (2H, t, J = 6.4 Hz), 2.91 (1H, dd, J = 12.2, 6.2 Hz), 3.27 (1H, dd, J = 12.2, 8.8 Hz), 3.78 (1H, dd, J = 8.4, 6.2 Hz), 4.05-4.20 (4H, m), 7.20-7.40 (5H, m). The amino NH signal was not observed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83.2% | Weigh 215 mg of methyltriphenylphosphonium bromide,Place in a 25 mL three-necked flask and add 5 mL of anhydrous tetrahydrofuran.Under nitrogen protection,Add 1 M bis(trimethylsilyl)amino potassium tetrahydrofuran 0.5 mL at -78 C.After reacting at -78 C for 1 hour,After moving to room temperature and continuing the reaction at room temperature for 1 hour,Move again to -78 C,Add at -78 CEthyl benzophenonecarboxylate 566mg,After reacting at -78 C for 1 hour, the reaction was again carried out to room temperature for 3 hours.Add 2 mL of 2M hydrochloric acid, extract three times with ethyl acetate, dry over anhydrous sodium sulfate, and isolate by column chromatography to obtain a pale yellow oily liquid, yield 83.2% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With iron(II) chloride; In decane; acetonitrile; at 85℃; for 1h;Inert atmosphere; | General procedure: To a mixture of alkene 1 (0.5 mmol), aldehyde 2 (2.5 mmol), and FeCl2 (1.6 mg, 0.0125 mmol), acetonitrile (3.0 mL) was added under nitrogen at room temperature. Then tert-butyl hydroperoxide 3 (TBHP, 2.0 mmol, 5-6 M in decane) was dropped into the mixture under nitrogen at room temperature. The resulting mixture was stirred under 85 oC for 1 h. The temperature of reaction was cooled to room temperature. The resulting reaction solution was directly filtered through a pad of silica by ethyl acetate. The solvent was evaporated in vacuo to give the crude products. NMR yields are determined by 1H NMR using dibromomethane as an internal standard. Solvent was evaporated and the residue was purified by flash column chromatography on silica gel with ethyl acetate/petroleum ether as eluent to afford the pure product 4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70 % de | With silver hexafluoroantimonate; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; copper(II) acetate monohydrate In 1,4-dioxane at 135℃; for 24h; Sealed tube; Inert atmosphere; Overall yield = 50 %; Overall yield = 36.4 mg; chemoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; | Step A. Ethyl 1 -benzyl-3 -phenylpyrrolidine-3 -carboxylateTo a mixture of <strong>[22286-82-4]ethyl 2-phenylacrylate</strong> (0.50 g, 3.1 mmol) and TFA(20 iL, 0.31 mmol) inCH2C12 (18 mL) was added N-benzyl- 1 -methoxy-N-((trimethylsilyl)methyl)methanamine (0.87mL, 3.4 mmol) in CH2C12 (18 mL) at 0 C. The mixture was stirred at RT overnight. The mixturewas concentrated in vacuo and the residue was purified by column chromatography (0-20%EtOAc in heptane) to give the title compound. MS (ESI) mlz = 310 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With iron(II) phthalocyanine; In dichloromethane; at 0℃; for 0.5h;Inert atmosphere; | General procedure: To a mixture of carbazate (1.5 mmol), alkene (0.5 mmol), and [Fe(Pc)] (5 mol %), freshly distilled CH2Cl2 (2 mL) were added under nitrogen at 0 C. Then T-Hydro (4 mmol, 8 equiv) was dropped into the mixture under nitrogen at 0 C. T he mixture was stirred at 0 C for 30 min. The resulting mixture was filtered through a pad of silica with ethyl acetate as eluent. The solvent was evaporated under vacuum to give the crude product 1. NMR yield was determined by 1H NMR using dibromomethane as an internal standard. The residue was purified by flash column chromatography on silica gel (eluent: ethyl acetate/petroleum ether) to give the product 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With oxygen; triethylamine; copper(ll) bromide; In N,N-dimethyl-formamide; at 20℃; for 1h; | General procedure: Alkene (0.5 mmol) was added to a dried 25 mL round-bottom flask with H-phosphine oxide (1.0 mmol), CuBr2 (6 mg, 5 mol%), Et3N (50 mg, 0.5 mmol) in DMF (1 mL) at room temperature under O2 (balloon). The reaction mixture was stirred at room temperature for 1 h. Upon completion of the reaction, EtOAc (20 mL) was added to the reaction mixture, and the resulting mixture was washed with saturated ammonium chloride solution (10 mL), saturated sodium bicarbonate solution (10 mL) and brine (10 mL), respectively. The combined water layers were extracted with EtOAc (5 mL×2). The combined organic layers were dried over anhydrous sodium sulfate, filtered, concentrated under reduced pressure and purified by flash column chromatography using petroleum ether/ethyl acetate (v/v 3:1 to 1:2) to provide the corresponding product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With oxygen; triethylamine; copper(ll) bromide; In N,N-dimethyl-formamide; at 20℃; for 1h; | General procedure: Alkene (0.5 mmol) was added to a dried 25 mL round-bottom flask with H-phosphine oxide (1.0 mmol), CuBr2 (6 mg, 5 mol%), Et3N (50 mg, 0.5 mmol) in DMF (1 mL) at room temperature under O2 (balloon). The reaction mixture was stirred at room temperature for 1 h. Upon completion of the reaction, EtOAc (20 mL) was added to the reaction mixture, and the resulting mixture was washed with saturated ammonium chloride solution (10 mL), saturated sodium bicarbonate solution (10 mL) and brine (10 mL), respectively. The combined water layers were extracted with EtOAc (5 mL×2). The combined organic layers were dried over anhydrous sodium sulfate, filtered, concentrated under reduced pressure and purified by flash column chromatography using petroleum ether/ethyl acetate (v/v 3:1 to 1:2) to provide the corresponding product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With oxygen; triethylamine; copper(ll) bromide; In N,N-dimethyl-formamide; at 20℃; for 1h; | General procedure: Alkene (0.5 mmol) was added to a dried 25 mL round-bottom flask with H-phosphine oxide (1.0 mmol), CuBr2 (6 mg, 5 mol%), Et3N (50 mg, 0.5 mmol) in DMF (1 mL) at room temperature under O2 (balloon). The reaction mixture was stirred at room temperature for 1 h. Upon completion of the reaction, EtOAc (20 mL) was added to the reaction mixture, and the resulting mixture was washed with saturated ammonium chloride solution (10 mL), saturated sodium bicarbonate solution (10 mL) and brine (10 mL), respectively. The combined water layers were extracted with EtOAc (5 mL×2). The combined organic layers were dried over anhydrous sodium sulfate, filtered, concentrated under reduced pressure and purified by flash column chromatography using petroleum ether/ethyl acetate (v/v 3:1 to 1:2) to provide the corresponding product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With triethylamine; copper(ll) bromide; oxygen-18; In N,N-dimethyl-formamide; at 20℃; for 1h; | Ethyl 2-phenylacrylate (88 mg, 0.5 mmol) was added to a dried 25 mL round-bottom flask with diphenylphosphine oxide (202 mg, 1.0 mmol), CuBr2 (6 mg, 5 mol %), and Et3N (50 mg, 0.5 mmol) in DMF (1 mL) at room temperature under 18O2 (balloon). The reaction mixture was stirred at room temperature for 1 h. Upon completion of the reaction, EtOAc (20 mL) was added to the reaction mixture, and the resulting mixture was washed with saturated ammonium chloride solution (10 mL), saturated sodium bicarbonate solution (10 mL) and brine (10 mL), respectively. The combined water layers were extracted with EtOAc (5 mL×2). The combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography using petroleum ether/ethyl acetate (v/v 2:1) to give the 18O-labeled product 3aa in 70% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ethyl 2-phenylacrylate (88 mg, 0.5 mmol) was added to a dried 25 mL round-bottom flask with diphenylphosphine oxide (202 mg, 1.0 mmol), CuBr2 (6 mg, 5 mol%), and Et3N (50 mg, 0.5 mmol) in DMF (1 mL) at room temperature under 18O2 (balloon). After stirring at room temperature for 2 min, TEMPO (156 mg, 1.0 mmol) was added into the reaction mixture and continued stirring at room temperature for another 15 min. 100 muL of the reaction mixture was diluted by CH3CN (600 muL) in the centrifugal tube (1.5 mL), which was centrifugated for 2 min to afford the clean mixture. 10 muL of the clean mixture was analyzed by LC-MS using the follow method: HPLC: UPLC: ACQUITY BEH C18 column, 2.1×100 mm, 1.7 mum; PDA detector: 254 nm; 25C. flow rate: 0.25 mL/min; The mobile phase consisted of A (0.1% formic acid in water) and B (acetonitrile), gradient elution: B (acetonitrile): 5%-95%; run time: 8 min. MS: Capillary ±2.5 kV; Cone 30 v; Source temperature 150 C; Desolvation temperature 500 C; Cone gas flow 0.2 L/h; Desolvation gas flow 500 L/h. Scan 50-2000 m/z. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80%Chromat. | With methanesulfonic acid; C29H33N2P; palladium dichloride; In acetonitrile;Glovebox; Sealed tube; Inert atmosphere; Autoclave; | General procedure: In the glove box, a 4mL screw-cap vial was charged with Pd-catalyst (1.0mol%), ligand L3 (4.0mol%), methanesulfonic acid (MSA) (6.0mol%), solvent (1 mL), and an oven-dried stirring bar. After stirring for 15min, alkyne (0.5mmol) and alcohols (1.0mmol) were injected into the vial. The vial was closed by PTFE/white rubber septum (Wheaton 13mm Septa) and phenolic cap, and connected with atmosphere with a needle, and fixed in an alloy plate, and put into the autoclave (250mL) under argon atmosphere. At room temperature, the autoclave was flushed with CO gas five times and pressurized with CO gas to 30bar. The reaction was performed at 80C for 12h. After that, the autoclave was cooled to room temperature and the pressure was carefully released. Hexadecane was added as an internal standard. A sample of the mixture was taken and analyzed by GC-FID (Shimadzu GC-2010) and GC-MS (Agilent GC-MS 7890A-5975C). Pure product could be obtained by column chromatography on silica gel using petroleum ether/ethyl acetate as eluents with a gradient ratio of 100:1-50:1. |
With dichloro bis(acetonitrile) palladium(II); 1-(2,5-bis(diphenylphosphanyl)thiophen-3'-yl)-2-(diphenylphosphanyl)-3-methyl-1H-imidazol-3-ium trifluoromethanesulfonate; In water; toluene; at 110℃; under 22502.3 Torr; for 3h;Autoclave; | General procedure: In a typical experiment, PdCl2(MeCN)2 (0.05 mmol), L20(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 |
---|---|---|
81% | With lithium tert-butylate In dimethyl sulfoxide at 60℃; for 12h; | 15 In a 25 mL test tube, 0.8 mmol lithium tert-butoxide, 0.4 mmol ethanol, 2 mL dimethyl sulfoxide, and 0.2 mmol α-trifluoromethyl styrene were added successively. After stirring the reaction at 60°C for 12 hours, the stirring was stopped, ethyl acetate and water were added to extract the reaction solution, the solvent was removed by rotary evaporation under reduced pressure, and then separated and purified by column chromatography to obtain the target product. The column chromatography eluent used was It is a mixed solvent of petroleum ether: ethyl acetate with a volume ratio of 20:1, and the product yield is 81%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With 4-dimethylaminopyridine; 10-(3,5-dimethoxyphenyl)-9-mesityl-1,3,6,8-tetramethoxyacridin-10-ium tetrafluoroborate In methanol; propan-2-one for 16h; Sealed tube; Inert atmosphere; Irradiation; Green chemistry; | General procedure for Giese reaction in batch General procedure: An oven dried 5-mL microwave tube equipped with a magnetic stirring bar was charged with [4-(4- ethoxyphenyl)phenyl]boronic acid 1a (40 mg, 0.165 mmol), photoredox catalyst (Mes-Acr; 2.6 mg, 0.004 mmol), DMAP (5.0 mg, 0.041 mmol). The vial was sealed with a septum and 3 cycles vacuum/Argon were performed. A 1:1 acetone/MeOH solvent mixture (purged with argon for 15 minutes) (2 mL), and methylviny ketone 2a (46 mg, 0.660 mmol) were added. The tube was irradiated with Penn PhD Photoreactor M2 (450 nm) for 1 h. The reaction, assayed by HPLC/MS, was concentrated in vacuo, reconstituted in DCM, and purified through flash chromatography (AcOEt/Hexane: 0% for 4 CV then to 90% in 12 CV). 4-[4-(4-ethoxyphenyl)phenyl]butan-2-one 3aa was isolated as white solid (25 mg, y: 56 %). |
Tags: 22286-82-4 synthesis path| 22286-82-4 SDS| 22286-82-4 COA| 22286-82-4 purity| 22286-82-4 application| 22286-82-4 NMR| 22286-82-4 COA| 22286-82-4 structure
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