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CAS No. : | 614-47-1 | MDL No. : | |
Formula : | C15H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DQFBYFPFKXHELB-VAWYXSNFSA-N |
M.W : | 208.26 | Pubchem ID : | 637760 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 66.25 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.38 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.08 |
Log Po/w (WLOGP) : | 3.47 |
Log Po/w (MLOGP) : | 3.44 |
Log Po/w (SILICOS-IT) : | 3.95 |
Consensus Log Po/w : | 3.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.43 |
Solubility : | 0.0776 mg/ml ; 0.000373 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.163 mg/ml ; 0.000784 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.96 |
Solubility : | 0.00229 mg/ml ; 0.000011 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
99% | With hydrogen; In ethyl acetate; under 790.453 Torr; for 6h; | General procedure for hydrogenation: Substrate to be hydrogenated was taken in a 100 mL RB flask containing Pd-G1 (5.0 mg) and ethyl acetate (15 mL). Hydrogen atmosphere for the reaction was provided by connecting a hydrogen filled bladder to the reaction vessel using a glass connector so that there will be always a slight positive pressure of hydrogen (hydrogen pressure was approximately 1.04 atm). After the specified time, ethyl acetate was removed in a rotavapour and the products were extracted into ether. The ether extract was passed through a pad of silica to remove suspended impurities. Ether was then removed to get the pure products. |
99.0% | With palladium on activated charcoal; hydrogen; In ethyl acetate; at 20℃; | General procedure: The chalcone, Pd/C (an amount equal to the quantity of the chalcone) and 30 mL of ethyl acetate were placed into the reactor. The reaction was conducted in an BLT-2000 medium-pressure hydrogenation apparatus for 3.5-4 h and monitored by TLC using 5% ethyl acetate/petroleum ether as the solvent system. When the reaction was finished,the Pd/C was filtered, and the solvent was removed. In most cases, the crudeproduct was purified by column chromatography using ethyl acetate/petroleumether as the solvent system. All the compounds without the spectrum data were obtained as pure productsmonitored by TLC, and the crude products were directly used in the next step. 1,3-diphenylpropan-1-one was obtained as colorless oil in 99.0 %. 1HNMR(CDCl3, 600 MHz) delta3.07(t, J = 7.8 Hz, 2H, CH2),3.30(t, J = 7.8 Hz, 2H, CH2), 7.19-7.96(m, 10H,ArH). |
96% | With hydrogen; In ethanol; at 20℃; under 760.051 Torr; for 2.5h; | General procedure: In a typical reaction, 0.015 g of catalyst and 2 mmol of the reactant were taken in 10 mL of ethanol under hydrogen atmosphere. The reaction was monitored by thin-layer chromatography (TLC). After complete disappearance of the starting material, the catalyst was separated by simple filtration and the solvent was removed under reduced pressure to obtain the pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;1,4,7,10,13,20-Hexaoxa<13.1>(1,2)benzenophan; In acetonitrile; | EXAMPLE 1 STR15 A catalytic amount (about 500 mg) of dibenzo-18-crown-6-ether and 68 g of anhydrous powdered potassium carbonate were added to a solution of 18.4 g phenylmethane-sulphonyl fluoride and 10.0 g of phenacyl bromide in 100 ml of acetonitrile at room temperature, while stirring. The mixture was then stirred under reflux for 10 hours. The reaction mixture was allowed to cool down to room temperature and was then concentrated by stripping off the solvent under reduced pressure. The residue was chromatographed over a silica gel column using toluene as the eluent. The elude was evaporated. In this manner, 16.0 g of 1,3-di-phenyl-prop-2-en-1-one were obtained in the form of a solid substance of melting point 56 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With hydrogenchloride; hydrogen In methanol | |
With hydrogen In methanol at 20℃; for 24h; | ||
With hydrogen In methanol at 20℃; for 24h; |
Multi-step reaction with 2 steps 1: 8 percent / Zn/Hg, AcOH, TFA / 2 h / Heating 2: 55 percent / Zn/Hg, AcOH, HCl / 2 h / Heating | ||
Multi-step reaction with 2 steps 1: 25 percent / Zn/Hg, AcOH / 2 h / Heating 2: 55 percent / Zn/Hg, AcOH, HCl / 2 h / Heating | ||
Multi-step reaction with 2 steps 1: 8 percent / Zn/Hg, AcOH, TFA / 2 h / Heating 2: 55 percent / Zn/Hg, AcOH, HCl / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | Stage #1: isopropyl cyanoacetate; 1,3-diphenyl-propen-3-one With sodium ethanolate In ethanol at 20℃; for 0.5h; Stage #2: With piperidine; sulfur In ethanol for 1.5h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 97% 2: 3% | With iodine; hypophosphorous acid In acetic acid for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With tetrabutylammomium bromide; copper(I) bromide In pyridine; N,N-dimethyl-formamide at -10 - -5℃; Electrochemical reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74%; 26% | With hydrogen; potassium hydroxide; In water; acetonitrile; at 20℃; under 760.051 Torr; for 3h;Green chemistry; | General procedure: 1.0 mmol, 0.148 g), catalyst BPPd(0)Si (5 mol%, 0.0836 g), andKOH (1.0 equiv., 5 mL 0.2 M solution) were added to the reactionflask under hydrogen gas (1 atm). The reaction mixture was stirredat room temperature for 30 min followed by catalyst filtration andwashing with 10 mL of water and ethyl acetate. The pH was adjusted to 2e3 using 1 N HCl. The organic phase was collectedafter solvent extraction from ethyl acetate and dried over MgSO4and in vacuo. The product was purified by silica-gel column chromatographyand analyzed by 1H NMR spectroscopy. |
With 5%-palladium/activated carbon; hydrogen; In ethanol; at 20℃; under 760.051 Torr; for 2.5h; | General procedure: In a typical reaction, 0.015 g of catalyst and 2 mmol of the reactant were taken in 10 mL of ethanol under hydrogen atmosphere. The reaction was monitored by thin-layer chromatography (TLC). After complete disappearance of the starting material, the catalyst was separated by simple filtration and the solvent was removed under reduced pressure to obtain the pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With sodium hydroxide; In ethanol; water; for 6h;Heating / reflux; | A mixture benzylidenacetophenone (38. 6 g, 0.185 mol, 1.1 eq. ) and guanidine hydrochloride (16 g, 0.168 mol, 1 eq. ) were refluxed in ethanol (150 mL). Sodium hydroxide (21.6 g, 0.539 mol, 3.2 eq. ) was dissolved in a minimum amount of water (40mL), and added dropwise to the refluxing mixture. The reaction mixture was then stirred at reflux for a further 6 h. Upon cooling, the reaction mixture was concentrated and then separated between ethyl acetate (200 mL) and water (200 mL). The aqueous layer was then extracted with ethyl acetate (2 x 100 mL). The combined organics were washed with water (200 mL) and brine (200 mL), dried over MgSO¢, and concentrated in vacuo. The crude product was then purified by column chromatography on Si02, eluting with dichloromethane. Recrystallisation from ethyl acetate gave clear colourless crystals yield 31% ; 1H NMR 8 (CDCIs) : 8. 09-8.04 (m, 4H, Ar), 7.54- 7.48 (m, 7H, Ar), 5. 25 (br s, 2H, NH2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | Stage #1: Diethyl difluoromethylphosphonate With tert.-butyl lithium In tetrahydrofuran; pentane at -90℃; for 0.166667h; Stage #2: 1,3-diphenyl-propen-3-one In tetrahydrofuran; pentane at -90℃; for 1h; Further stages.; | |
58 %Spectr. | Stage #1: Diethyl difluoromethylphosphonate With lithium diisopropyl amide In tetrahydrofuran; cyclohexane at -78℃; for 0.75h; Inert atmosphere; Stage #2: 1,3-diphenyl-propen-3-one With N,N,N,N,N,N-hexamethylphosphoric triamide In tetrahydrofuran; cyclohexane at -78℃; for 1h; Inert atmosphere; regioselective reaction; | A solution of n-BuLi (2 M, 0.56 mL, 1.11 mmol) in cyclohexane was added dropwise to a stirred solution of i-Pr2NH (0.16 mL, 1.11 mmol) in dry THF (3 mL) cooled to -78 °C. The resulting solution was stirred at 0 °C for 10 min and then cooled to -78 °C. A solution of diethyl difluoromethylphosphonate (174.3 mg, 0.93 mmol) in dry THF (1 mL) was added dropwise and the mixture was stirred at -78 °C for 45 min. HMPA (0.8 mL, 4.6 mmol) was added followed by the addition of α,β-unsaturated compound 2 (1.4 mmol) in dry THF (0.5 mL). The reaction mixture was stirred at -78 °C for 1 h and then saturated aqueous NH4Cl (10 mL) was added. The product was extracted into diethyl ether (3× 15 mL), the combined organic phase was washed with water (20 mL), brine (20 mL), dried (MgSO4) and concentrated under reduced pressure. Purification by silica gel flash chromatography afforded the pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium permanganate In methanol; water; acetic acid | 1 Synthesis of Sodium Hexadecylsulfinate EXAMPLE 1 Synthesis of Sodium Hexadecylsulfinate Chalcone, 1,3-diphenyl-2-propene-1-one, (42 g, 0.20 moles) and Me4 NOH (0.6 g) were dissolved in 2 l methanol at room temperature. Hexadecanethiol (50 g, 0.19 moles) was added with stirring. A heavy precipitate formed. The mixture was stirred two hours at room temperature. The product was filtered, reslurried, and filtered twice from methanol, and allowed to air dry. The yield was 86 g of sulfide (94%) with a melting point of 67°-68° C. The sulfide (72 g, 0.15 moles) was dissolved in 2 l acetic acid at 49° C. A solution of 34 g KMnO4 in 700 ml H2 O was prepared and heated to 35° C. to dissolve all of the permanganate. The solution was added to the acetic acid solution with vigorous mechanical stirring. A heavy dark brown precipitate formed. The heat was turned off and the mixture was stirred for two hours. This mixture was tested for residual KMnO4 by spotting on filter paper. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With lithium hexamethyldisilazane In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide at -78℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With sulfuric acid In ethanol for 8h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bovine serum albumin; In water; at 20℃; for 18h;pH 9.0;sodium tetraborate buffer; | General procedure: At first, trans-chalcone 1 (0.208 g, 1 mmol) was added to a magnetically stirred solution of BSA (3.30 g, 0.05 mmol) in 12.5 mL of 20 mM sodium tetraborate buffer solution (pH 9). The mixture was stirred for 30 min, then 4-methoxythiopenol 10d (0.14 g, 1 mmol) was added. The reaction was stirred at room temperature for 18 h, then extracted with ethyl acetate (4 x 20 mL) and the organic phase dried (MgSO4) and concentrated under vacuum. The crude product 11d (0.35 g, yield 99%) obtained was chemically pure (by 1H NMR). HPLC (Lux Cellulose 2, iPrOH-hexane 1-99) tR (S) 25.2 min, tR (R) 27.2, ee 70%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With C38H54ClFeN2O2; In 1,2-dichloro-ethane; at -5℃; | General procedure: An oven-dried vial was charged with Fe-salen complex (+)-2 (13.2 mg, 0.02 mmol, 20 mol%) and enone 7 or 15 (0.1 mmol), followed by anhyd DCE (1 mL). The resulting brown suspension was stirred at r.t. for 10 min. The suspension was cooled to -5 C and thiol 6 (0.12 mmol) was added. The mixture was stirred at -5 C for the appropriate time (see Tables 2 and 3) and then concentrated under reduced pressure. The resulting crude residue was purified by flash chromatography (silica gel, 15% hexane-Et2O). The enantiomeric excess of the purified product was determined by HPLC on a Daicel Chiralcel OD, AD, OJ, OD-H or AS-H column. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In ethanol; | a) 2-(3-bromophenyl)-4,6-diphenyl-pyrimidine is synthesized as described in WO05085387A1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-(4-carbethoxyphenyl)urea; palladium diacetate; potassium carbonate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 100℃; for 16h; | General procedure: An appropriate alkene (1 equiv) was added to an NMP solution (enough solvent to attain an initial concentration ofalkene equal to ca. 0.1M) of aryl iodide (2 equiv), Pd(OAc)2 (1 mol %,delivered as a standard THF solution containing 1 mg/mL of compound),N-(4-carbethoxyphenyl)urea (CEPU, 2 mol %), and K2CO3(2 equiv) in a thick-walled glass reaction tube equipped witha magnetic stirring bar and fitted with a threaded Teflon cap. Thereaction tubewas sealed and immersed in an oil bath maintained at 100 C and stirring was started. After 16 h, the resulting black solution was cooled to rt, diluted with ethyl acetate, and washedsequentially with water and brine solution. The organic phase wasseparated, dried (Na2SO4), and concentrated under reduced pressure(rotary evaporator), and the residue was purified by flashcolumn chromatography. Procedure B using tert-butyl (4-iodophenyl)carbamate (100 mg,0.31 mmol), K2CO3 (43 mg, 0.31 mmol), Pd(OAc)2 (0.4 mL of THFsolution containing 1 mg/mL Pd(OAc)2, equivalent to 0.4 mgPd(OAc)2), CEPU (0.7 mg), and chalcone (33 mg, 0.16 mmol), andchromatography with 20% ether in hexanes gave 7l as a yellowfoam (49 mg, 77%) as a 3:1 (E/Z) mixture | |
With p-anisidine urea; palladium diacetate; potassium carbonate; In tetrahydrofuran; at 100℃; for 16h; | General procedure: Procedure C. An appropriate alkene (1 equiv) was added to anNMP solution (enough solvent to attain an initial concentration ofalkene equal to ca. 0.1M) of aryl iodide (2 equiv), Pd(OAc)2 (1 mol %,delivered as a standard THF solution containing 1 mg/mL of compound),N-(4-methoxyphenyl)urea (MPU, 2 mol %), and K2CO3(2 equiv) in a thick-walled glass reaction tube equipped witha magnetic stirring bar and fitted with a threaded Teflon cap. Thereaction tubewas sealed and immersed in an oil bath maintained at100 C and stirring was started. After 16 h, the resulting black solutionwas cooled to rt, diluted with ethyl acetate, and washedsequentially with water and brine solution. The organic phase wasseparated, dried (Na2SO4), and concentrated under reduced pressure(rotary evaporator), and the residue was purified by flashcolumn chromatography. Procedure Cusing tert-butyl (4-iodophenyl)-carbamate (100 mg, 0.31 mmol), K2CO3 (43 mg, 0.31 mmol), Pd(OAc)2 (0.4 mL of THF solution containing1 mg/mL Pd(OAc)2, equivalent to 0.4 mg Pd(OAc)2), MPU(0.5 mg), and trans-cinnamaldehyde (20 mL, 0.16 mmol). Chromatographywith 20% ether in hexanes gave 7j as a yellow solid(44 mg, 85%) in a 2.5:1 (E/Z) mixture; mp 102e105 C. 1H: 9.57 (d,J8.0, min.) and 9.46 (d, J8.0, maj.; 1H), 7.48e7.23 (m, 9H), 6.68(br s) and 6.66 (br s; 1H), 6.58 (d, J8.0, maj.) and 6.55 (d, J8.0,min.; 1H), 1.54 (s, min.) and 1.52 (s, maj.; 9H). 13C: 193.6, 193.5,162.0, 161.8, 152.3, 140.7, 140.0, 139.0, 136.7, 133.9, 131.9, 131.1, 130.7,130.5, 129.7, 129.4, 128.9, 128.6, 128.3, 127.2, 126.0, 118.0, 117.9, 81.1(two peaks), 28.30 (two peaks). IR: 3297, 2978, 1727, 1649, 1589,1519, 1449, 1391, 1366, 1343, 1316, 1231, 1150, 1128, 1050, 1026.APCI-MS: 322.2 (MH, 100%). ESIeHRMS: calcd for C20H22NO3[MH]: 324.1600; found: 324.1602. EA calcd for C20H21NO3 C74.28; H 6.55; N 4.33; found C 74.42; H 6.37; N 4.25. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-(4-carbethoxyphenyl)urea; palladium diacetate; potassium carbonate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 100℃; for 16h; | General procedure: An appropriate alkene (1 equiv) was added to anNMP solution (enough solvent to attain an initial concentration ofalkene equal to ca. 0.1M) of aryl iodide (2 equiv), Pd(OAc)2 (1 mol %,delivered as a standard THF solution containing 1 mg/mL of compound),N-(4-carbethoxyphenyl)urea (CEPU, 2 mol %), and K2CO3(2 equiv) in a thick-walled glass reaction tube equipped witha magnetic stirring bar and fitted with a threaded Teflon cap. Thereaction tubewas sealed and immersed in an oil bath maintained at100 C and stirring was started. After 16 h, the resulting black solutionwas cooled to rt, diluted with ethyl acetate, and washedsequentially with water and brine solution. The organic phase wasseparated, dried (Na2SO4), and concentrated under reduced pressure(rotary evaporator), and the residue was purified by flashcolumn chromatography. Procedure B using 4-iodo-N,N-dimethylaniline (100 mg,0.40 mmol), K2CO3 (56 mg, 0.40 mmol), Pd(OAc)2 (0.5 mL of THFsolution containing 1 mg/mL Pd(OAc)2, equivalent to 0.5 mgPd(OAc)2), CEPU (0.8 mg), and trans-chalcone (42 mg, 0.20 mmol),and chromatography with 10% ether in hexanes gave 7f as an orangesolid (65 mg, 100%) as a 2:1 (E/Z) mixture | |
With p-anisidine urea; palladium diacetate; potassium carbonate; In tetrahydrofuran; at 100℃; for 16h; | General procedure: Procedure C. An appropriate alkene (1 equiv) was added to anNMP solution (enough solvent to attain an initial concentration ofalkene equal to ca. 0.1M) of aryl iodide (2 equiv), Pd(OAc)2 (1 mol %,delivered as a standard THF solution containing 1 mg/mL of compound),N-(4-methoxyphenyl)urea (MPU, 2 mol %), and K2CO3(2 equiv) in a thick-walled glass reaction tube equipped witha magnetic stirring bar and fitted with a threaded Teflon cap. Thereaction tubewas sealed and immersed in an oil bath maintained at100 C and stirring was started. After 16 h, the resulting black solutionwas cooled to rt, diluted with ethyl acetate, and washedsequentially with water and brine solution. The organic phase wasseparated, dried (Na2SO4), and concentrated under reduced pressure(rotary evaporator), and the residue was purified by flashcolumn chromatography. Procedure C using 4-iodo-N,N-dimethylaniline (100 mg, 0.40 mmol), K2CO3 (56 mg,0.40 mmol), Pd(OAc)2 (0.5 mL of THF solution containing 1 mg/mLPd(OAc)2, equivalent to 0.5 mg Pd(OAc)2), MPU (0.7 mg), andchalcone (42 mg, 0.20 mmol). Chromatography with 10% ether inhexanes gave 7f as orange solid (51 mg, 77%) in a 2:1 (E/Z) mixturemp 52e55 C (lit.38 mp not given). 1H: 7.96e7.91 (m, 2H), 7.50e7.09(m, 10H), 7.18 (s, maj.) and 6.89 (s, min.; 1H), 6.68 (d, J8.9, maj.)and 6.57 (d, J8.8, min.; 2H), 3.03 (s, maj.) and 2.96 (s, min.; 6H).13C: 192.9, 191.7, 156.5, 151.4, 150.7, 142.7, 139.9, 139.4, 138.8, 132.3,132.1, 131.8, 130.0, 129.7, 129.2, 129.1, 128.7, 128.5, 128.4, 128.2,128.0, 127.9, 126.2, 121.9, 119.0, 111.5, 111.2, 40.2. IR: 2887, 1650,1602, 1578, 1557,1542,1520,1490, 1444, 1357,1267,1197, 1172,1149,1017. ESI-MS: 350.4 (MNa, 60%), 328.4 (MH, 100%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With pyridine; oxygen; potassium carbonate; lithium bromide; copper(ll) bromide; In toluene; at 110℃; for 11h; | General procedure: 4.2 General procedure to oxazoles from chalcone and benzylic amine: Under O2, a mixture of chalcone (0.2 mmol), benzylamine (0.4 mmol), CuBr2 (20 mol%), pyridine (0.4 mmol), K2CO3 (0.1 mmol), and LiBr (0.5 mmol) in dry toluene (2 mL) was refluxed at 110 C for 11 h. After the completion of the reaction, as monitored by TLC, the solvent was concentrated under vacuum and the residue was purified by flash column chromatography through silica gel (300-400 mesh) with petroleum ether/EtOAc as eluant to give the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With pyridine; oxygen; potassium carbonate; lithium bromide; copper(ll) bromide In toluene at 110℃; for 11h; | 4.3.10 2-(3-Bromophenyl)-5-phenyloxazole (3ac, Table 2) General procedure: 4.2 General procedure to oxazoles from chalcone and benzylic amine: Under O2, a mixture of chalcone (0.2 mmol), benzylamine (0.4 mmol), CuBr2 (20 mol%), pyridine (0.4 mmol), K2CO3 (0.1 mmol), and LiBr (0.5 mmol) in dry toluene (2 mL) was refluxed at 110 °C for 11 h. After the completion of the reaction, as monitored by TLC, the solvent was concentrated under vacuum and the residue was purified by flash column chromatography through silica gel (300-400 mesh) with petroleum ether/EtOAc as eluant to give the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With palladium diacetate; potassium carbonate; triphenylphosphine; In N,N-dimethyl-formamide; at 20 - 90℃; under 750.075 Torr; for 16h;Inert atmosphere; | General procedure: A mixture of Pd(OAc)2 (4.5 mg, 0.02 mmol), PPh3 (11.2 mg, 0.04 mmol), iodobenzene (1a) (82 mg, 0.4mmol), <strong>[936-59-4]3-chloropropiophenone</strong> (2a) (87 mg, 0.5 mmol), and K2CO3 (166 mg, 1.2 mmol) in DMF (2.5 mL) was stirred under a N2 atmosphere at room temperature for 10 min, and then heated at 90 C for 16 h. The reaction was then cooled to ambient temperature and diluted with CH2Cl2 (10 mL) before being filtered through a short pad of silica gel. The silica pad was rinsed with DCM (5 mL), and the combined filtrates were washed with brine (15 mL), dried over anhydrous Na2SO4. The solvent was then removed under reduced pressure to give the crude product as a residue, which was purified by silica gel column chromatography eluting with a mixture of petroleum ether (60-90 C)/EtOAc (v/v = 30:1). (E)-Chalcone (3a) [21]. Yield 90%, pale yellow solid. 1HNMR (400 MHz, CDCl3): delta = 8.11 (d, J = 7.3 Hz, 2H, aromatic CH),7.90 (d, J = 15.7 Hz, 1H, CH=CHCOPh), 7.72 (dd, J = 6.3, 2.8 Hz,2H, aromatic CH), 7.69-7.55 (m, 4H, aromatic CH andCH=CHCOPh), 7.52-7.46 (m, 3H, aromatic CH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With copper(I) trifluoromethanesulfonate * 1/2 toluene; C35H40NO2P; potassium acetate In toluene at 70℃; for 30h; Inert atmosphere; Autoclave; Glovebox; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With copper(I) trifluoromethanesulfonate * 1/2 toluene; (Ss,1S,1'S)-N-(1-cyclohexylethyl)-N-(1-tetralinyl)-1,1'-spirobiindan-2,2'-diylphosphoramidite; potassium acetate In toluene at 70℃; for 30h; Inert atmosphere; Autoclave; Glovebox; enantioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: cerium(III) chloride heptahydrate; sodium tetrahydroborate / methanol / 0.25 h / 20 °C 2: potassium hydroxide / dimethyl sulfoxide / 4 h / 100 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In toluene; at 70℃; for 17h; | General procedure: To a solution of the pipecolic acid methyl ester hydrochloride 1 (40mg, 0.22 mmol) in toluene (1 mL), Et3N (30.5 muL, 0.22 mmol, 1 equiv), the corresponding aldehyde (0.22 mmol, 1 equiv) and the dipolarophile (0.22 mmol, 1 equiv) were added. The resulting mixture was stirred at 70 C for 17 h. EtOAc (5 mL) and H2O (5 mL) were added and the organic phase was separated, dried (MgSO4), and evaporated to afford the crude heterocycle, which was purified by flash chromatography(silica gel) in the chemical yields reported in the text. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With oxygen; In 1-methyl-pyrrolidin-2-one; at 20℃; for 24h; | A clean, washed boiling tube equipped with a magnetic stir bar was charged with <strong>[6295-87-0]1-aminopyridinium iodide</strong> (1a) (0.0665 g, 0.3 mmol),(E)-chalcone (2a) (0.0520 g, 0.25 mmol) and NMP (1 mL). The mixture was stirred for 24 h at r.t. under O2 (balloon). After completion of the reaction, the mixture was poured into hypo solution (10 mL). The mixture was extracted with EtOAc (3 × 10 mL), dried over anhydrous Na2SO4 and the solvent removed under reduced pressure. The residue was purified through column chromatography using silica gel (20%EtOAc/hexane) to afford 3a.Yield: 62.5 mg (84%); white solid; mp 103 C.1H NMR (500 MHz, CDCl3): delta = 8.48 (d, J = 7.0 Hz, 1 H), 7.94 (d, J = 8.5Hz, 1 H), 7.49 (d, J = 7.0 Hz, 2 H), 7.34 (t, J = 6.0 Hz, 3 H), 7.30 (t, J = 7.0Hz, 1 H), 7.22 (t, J = 7.5 Hz, 1 H), 7.12-7.04 (m, 4 H), 6.89 (q, J = 7.0 Hz,1 H).13C NMR (125 MHz, CDCl3): delta = 191.1, 156.3, 143.0, 139.0, 132.2,131.6, 129.6, 129.3, 128.6, 128.3, 127.7, 127.4, 119.2, 114.2, 109.4.HRMS (ESI-TOF): m/z [M + H]+ calcd for C20H15N2O: 299.1184; found:299.1196. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With potassium phosphate; dibenzo-18-crown-6 In 1,3,5-trimethyl-benzene at 20℃; for 44h; diastereoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84 % de | With tetrabutylammomium bromide; potassium hydroxide In 1,3,5-trimethyl-benzene at 20℃; for 68h; Overall yield = 70 %; Overall yield = 58.5 mg; diastereoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With cholin hydroxide; In neat (no solvent); at 80℃; for 0.666667h;Green chemistry;Catalytic behavior; | General procedure: ChOH (1 mmol) was added to a mixture of <strong>[6752-16-5]1H-pyrazolo[3,4-b]pyridin-3-amine</strong> (1,1.0 mmol) and (2E)-1,3-diphenylprop-2-en-1-one (2a, 1.0 mmol) in a 10-mL reaction flask equipped with a magnetic stirrer. The resulting mixture was stirred for the appropriate time at 80 C. After completion of the reaction (confirmed by TLC, hexane:EtOAc 1:1), 2 mL of water was added and stirred 60 for minutes at room temperature. The solid product was filtered and washed with water. The obtained crude product was recrystallized from ethanol to yield the pure product 3a. The same method was adopted for the synthesis of all the targeted products 3a-3aj. 2,4-diphenylpyrido[2?,3?:3,4]pyrazolo[1,5-a]pyrimidine (3a): Yellow solid; yield: 91 %; 1H NMR (600 MHz, CDCl3) d 8.96 (dd, J = 3.8, 1.1 Hz, 1H), 8.76 (dd, J = 8.1, 1.7 Hz, 1H), 8.33 8.28 (m, 4H), 7.89 (s, 1H), 7.64 7.51 (m, 6H), 7.27 (dd, J = 7.1, 3.3 Hz, 1H); 13C NMR (151 MHz, CDCl3) d 161.03, 154.76, 154.25, 146.29, 144.40, 137.03, 131.48, 131.20, 131.01, 130.74, 130.04, 129.32, 128.98, 128.92, 127.42, 116.74, 109.55; HRMS (ESI, m/z): calcd. for C21H14N4 (M + H+) 322.1218, found: 322.1214. The analytical data are in agreement with previouslyreported data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | Stage #1: 1,3-diphenyl-propen-3-one With 9-amino-9-deoxy-epiquinine In 2-methyltetrahydrofuran at 20℃; for 0.5h; Green chemistry; Stage #2: 1,2,3,4-tetrahydro-1-naphthylidene malononitrile In 2-methyltetrahydrofuran at 20℃; for 0.25h; Green chemistry; Stage #3: With trifluoroacetic acid In 2-methyltetrahydrofuran at 20℃; for 96h; Green chemistry; stereoselective reaction; | 1 4.3. Synthesis of Michael adducts 4a-x In a 10 mL vial was added catalyst 3a (24 mg, 0.075 mmol), chalcone 1a (104 mg, 0.5 mmol) and 2-MeTHF (2.5 mL). This mixture was stirred for 30 min and then added α,α-dicyanoolefin 2a (146 mg, 0.75 mmol). After 15 min, TFA (5.74 μL, 0.075 mmol) was added and the reaction mixture was stirred for 4 days at room temperature. 4.3.1. 2-((S)-2-((R)-3-oxo-1,3-diphenylpropyl)-3,4-dihydronaphthalen-1(2H)-ylidene)malononitrile (4a). The product was obtained as a white solid in 61% yield (122 mg, 0.3 mmol) after purification by chromatography column using 95: 5 Hexane-EtOAc as eluent. 1H NMR (400 MHz, CDCl3) δ: 8.03 (d, J = 7.4 Hz, 1H), 7.74 (dd, J = 8.3, 1.1 Hz, 2H), 7.62-7.48 (m, 2H), 7.43-7.34 (m, 3H), 7.32 (dd, J = 4.2, 3.4 Hz, 5H), 7.25-7.19 m, 1H), 3.66 (dt, J = 11.2, 3.5 Hz, 1H), 3.53 (dd, J = 16.4, 9.6 Hz, 1H), 3.40 (ddd, J = 4.14, 9.70, 11.17 Hz, 1H), 3.08 (ddd, J = 16.5, 11.9, 4.8 Hz, 2H), 2.83 (dd, J = 19.0, 6.5 Hz, 1H), 2.03-1.86 (m, 1H), 1.77 (ddd, J = 9.0, 6.5, 3.2 Hz, 1H). 13C NMR (100 MHz, CDCl3) δ: 197.1; 177.3; 140.9; 140.1; 136.4; 134.1; 133.3; 130.0; 128.9; 128.8; 128.7; 128.6; 128.0; 127.9; 127.4; 127.0; 113.8; 113.6; 80.5; 47.5; 43.2; 41.7; 25.7; 24.4. ee: 96% measured by UPC2 on a Trefoil AMY1 column, CO2/iPrOH gradient [CO2 (1 min), CO2 at 60:40 (4 min), 60:40 (3 min)], 2 mL/min, 35 °C, 137.89 bar, λ = 250.0 nm, tmajor = 3.448 min, tminor = 3.136 min [α]D22 = -140.3 (c = 0.068, CHCl3). HRMS-ES+ m/z: [M + H]+ calcd for C24H22N2O 403.1805; found 403.1804. IR (λmax): 2233, 1687, 1546 cm-1. mp: 161.4-162.9 °C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With potassium hydroxide In ethanol at 20℃; Reflux; | Pyrimidines 3a-3c (general procedure). General procedure: A mixtureof 0.01 mol of amidine hydrochloride 2a-2c, 0.01 molof (E)-1-aryl-3-phenylprop-2-en-1-one 3a-3c, and1.12 g (0.02 mol) of KOH in 30 mL of absolute ethanolwas left to stand overnight at room temperature and thenrefl uxed for 3 h, and the solvent was evaporated. Theresidue was poured with 50 mL of water, left to standfor 3 h in the cold, and the precipitate was fi ltered off.4,6-Diphenyl-2-(p-tolyl)pyrimidine (3a) was preparedfrom 4-methylbenzamidine hydrochloride [13]and (E)-N,1-diphenylmethanimine (4a). Yield 65.0%,mp 188-190°, Rf 0.62. IR spectrum, ν, cm-1: 1605,1595 (C=C-C=N). 1H NMR spectrum (DMSO-d6-CCl4,1 : 3), δ, ppm: 2.47 s (3H, CH3), 7.27-7.32 m (2H, H3',5',C6H4), 7.48-7.58 m (6H, 2H3',4',5', C6H5), 8.24 s (1H,H5pyrimidine), 8.34-8.42 m (4H, 2H2',6', C6H5), 8.54-8.59 m(2H, H2',6', C6H4). 13C NMR spectrum, δ, ppm: 21.0(CH3), 109.5, 126.9, 127.8, 128.1, 128.4, 130.0, 134.9,136.8, 139.6, 163.4, 163.7. Found, %: C 85.54; H 5.77;N 8.45. C23H18N2. Calculated, %: C 85.68; H 5.63; N8.69. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With rubidium carbonate; (2S,4S,5R)-1-(anthracen-9-ylmethyl)-2-((R)-hydroxy(quinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium bromide In water; toluene at 20℃; for 48h; Inert atmosphere; | N-Alkylation of Nitroindoles General procedure: Indole 1 or 4 (0.1 mmol), phase-transfer catalyst III (0.005 mmol), and Rb2CO3 (0.13 mmol) were loaded in a 1 mL vial. The mixture of compounds was held for 1 h under vacuum. The vial was filled with an argon atmosphere. Toluene (1 mL), ketone 2 (0.21 mmol), and H2O(0.14 mmol) were added and the reaction mixture was stirred at r.t. for 5 h under argon unless stated otherwise. The progress of the reaction was monitored by TLC and NMR spectroscopy. After completionof the reaction, the reaction mixture was directly purified by column chromatography to afford pure products 3, 5, or 6. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | With ammonium iodide; lithium perchlorate In water; acetonitrile at 20℃; for 10h; Electrolysis; | Results and discussion General procedure: The chalcone 1,3-diphenyl-2-propen-1-one (1a) and butylamine 2a as model substrates to carry out our study. To identify the optimal electrolytic conditions, the electrolysis was performed at a constant current in an undivided cell with Pt plates as both anode and cathode. The reaction was conducted using 2.5 equivalents of 2a at room temperature in the presence of 0.1 M LiClO4 and 0.05 M NH4I. With NH4I serving as both electrolyte and mediator, the reaction was carried out in MeCN/H2O (9:1) under a constant current (9 mA) in the undivided cell, the aziridination product 3aa was obtained in 72% yield. |
Tags: 614-47-1 synthesis path| 614-47-1 SDS| 614-47-1 COA| 614-47-1 purity| 614-47-1 application| 614-47-1 NMR| 614-47-1 COA| 614-47-1 structure
[ 3770-82-9 ]
1,3-Phenylenebis(phenylmethanone)
Similarity: 0.97
[ 17812-07-6 ]
(E)-4-Oxo-4-phenylbut-2-enoic acid
Similarity: 0.80
[ 101-39-3 ]
α-Methyl-cinnamaldehyde(predominantly trans)
Similarity: 0.79
[ 3770-82-9 ]
1,3-Phenylenebis(phenylmethanone)
Similarity: 0.97
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