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CAS No. : | 5660-24-2 | MDL No. : | MFCD00518775 |
Formula : | C10H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 159.18 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.53 |
TPSA : | 32.86 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 1.14 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 1.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.66 |
Solubility : | 0.349 mg/ml ; 0.00219 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.24 |
Solubility : | 0.908 mg/ml ; 0.0057 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.98 |
Solubility : | 0.0166 mg/ml ; 0.000104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
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 |
---|---|---|
85% | In dichloromethane; acetonitrile Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With bromine; potassium bromide; sodium hydroxide In lithium hydroxide monohydrate at 20℃; | |
96% | With bromine; potassium bromide; sodium hydroxide In lithium hydroxide monohydrate at 20℃; Inert atmosphere; regioselective reaction; | |
75% | With Eosin In N,N-dimethyl-formamide at 20℃; for 10h; Irradiation; |
52% | With bromine In glacial acetic acid | |
With NBS; glacial acetic acid In dichloromethane at 20℃; for 4h; | 3a Synthesis of Intermediate 3a Add Intermediate 2a (0.75mol) into a round bottom flask, add 140mL of dichloromethane and 60ml of glacial acetic acid mixed solvent to dissolve, and then slowly add N-bromosuccinimide (0.9 mol), stirred at room temperature for 4h, the reaction solution changed from clarification to turbidity, with solid precipitation, the solvent was removed under reduced pressure, the concentrate was diluted with water, adjusted to pH=7, filtered with suction, collected the filter cake, added industrial ethanol, heated to recrystallize , Suction filtration again, and the filter cake is repeatedly washed with industrial ethanol until the washing liquid becomes colorless to obtain intermediate 3a. | |
With NBS; glacial acetic acid In dichloromethane at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrogen In methanol at 120℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | In various solvent(s) for 4h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With lithium diisopropyl amide In tetrahydrofuran 0 deg C to room temp., 8-12 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With lithium diisopropyl amide In tetrahydrofuran 0 deg C to room temp., 8-12 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With hydrogen In methanol for 3.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With triethylamine In chloroform at 50℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With potassium carbonate In N,N-dimethyl-formamide at 70℃; for 5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With potassium carbonate In chloroform Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With potassium carbonate In chloroform Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With potassium carbonate In chloroform Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium <i>tert</i>-butylate In acetonitrile at 50 - 60℃; for 5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With triethylamine In chloroform at 50℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | In 1,4-dioxane; water at 210 - 220℃; in autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With potassium carbonate In chloroform Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 63% 2: 27% | With sodium acetate In acetic acid at 110℃; for 7h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24% | With potassium hydroxide; dipotassium peroxodisulfate In water Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | In acetic anhydride at 145℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | In acetic anhydride at 145℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | In acetic anhydride at 145℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With iodine In acetic anhydride at 145℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | In acetic anhydride at 145℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With sodium acetate; acetic anhydride; acetic acid for 6h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) NaH / 1.) DMF, RT, 2.) DMF, RT, 20 h 2: conc. HCl / ethanol; methanol / 2 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) NaH / 1.) DMF, RT, 2.) DMF, RT, 16 h 2: NaOH / ethanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 95 percent / H2 / Ni / methanol / 16 h / 120 °C / 75005.9 Torr 2: 82 percent / triethyl amine / CHCl3 / 6 h / 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 95 percent / H2 / Ni / methanol / 16 h / 120 °C / 75005.9 Torr 2: 84 percent / PCl5, POCl3 / 3 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 90 percent / Pd(PPh3)2Cl2 / dioxane / 20 h / Heating 2: 63 percent / H2 / Raney nickel W-1 / methanol / 3.5 h / 3952 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | for 0.05h; microwave irradiation; | |
With diphenylether for 0.25h; Dean-Stark; | 2-Methylquinolin-4(1H)-one (7) To a stirred solution of aniline (0.280 g, 3 mmol) andethyl acetoacetate (0.390 g, 3 mmol) in 3 ml of EtOH, 5% mol of CAN (0.247 g) wasadded. and the reaction mixture was stirred at r.t. for 2 hours. Upon completion, thereaction the mixture was diluted with CH2Cl2 (10 ml) and washed with H2O (5 ml), driedwith anhydrous Na2SO4, and evaporated to give a β-enaminone derivative, which wasrapidly added over diphenyl ether (30 ml) in a reflux system equipped with a Dean-Stark distilling trap and a magnetic stir bar. Upon heating for 15 min, until no moreethanol was separated in the trap, the reaction mixture was allowed to cool down to r.t.The precipitated solid was filtered and washed with hexane and acetone. | |
In diphenylether at 250℃; for 0.5h; |
In diphenylether at 250℃; for 2h; | 1 Synthesis of Intermediate 2a Put an appropriate amount of diphenyl ether into a round-bottom flask, place it on a high-temperature reactor and heat to 250°C, add the prepared intermediate 1a to diphenyl ether with a dropper. Heat and reflux for 2h in the water heater device), the color of the reaction solution deepens and solids precipitate, cool to room temperature, dilute the solvent diphenyl ether with industrial petroleum ether, let stand until solids precipitate, filter with suction, and repeatedly wash the filter cake with industrial dichloromethane Until the washing solution becomes colorless, the filter residue is collected to obtain Intermediate 2a. | |
In diphenylether at 250℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | In diphenylether at 255℃; for 0.5h; | 7 2-methylquinolin-4(1H)-one. (Z)-ethyl 3-(phenylimino)butanoate (6.26 g, 30.49 mmol) was cyclized in diphenyl ether (30 ml) by heating at 255° C. for 30 minutes. After cooling to room temperature a precipitate formed. The precipitate was filtered and washed several times with ether to remove any traces of phenyl ether to afford intermediate 7 (2.6 g, 16.3 mmol, 53%). 1H NMR (400 MHz, MeOD) δ ppm 8.12 (d, J=8.06 Hz, 1H), 7.55-7.66 (m, 1H), 7.46 (d, J=8.31 Hz, 1H), 7.31 (t, J=7.68 Hz, 1H), 6.13 (s, 1H), 2.39 (s, 3H). Mass 159 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | With phosphorus(V) oxybromide at 75 - 150℃; for 2.5h; | 8 Intermediate 8 4-bromo-2-(bromomethyl)quinoline. 2-methylquinolin-4(1H)-one (1.00 g, 6.28 mmol) was slowly added to phosphorous oxybromide (1.80 g, 6.28 mmol) while the temperature was raised from 75° C. to 150° C. The mixture was stirred at 150° C. for 2.5 hours then quenched with ice water. The product was extracted into EtOAc, dried over MgSO4 and concentrated. Column chromatography on silica gel (0-10% ethyl acetate/hexanes) afforded intermediate 8 (363 mg, 1.20 mmol, 19%). 1H NMR (400 MHz, CDCl3) δ ppm 8.17 (d, J=8.06 Hz, 1H), 8.05 (d, J=8.31 Hz, 1H), 7.87 (s, 1H), 7.74-7.81 (m, 1H), 7.60-7.68 (m, 1H), 4.65 (s, 2H). Mass 299 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-methyl-1H-quinolin-4-one With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 0.5h; Stage #2: 3-(4-methanesulphonylmethyl-phenyl)-thiophene-2-sulphonic acid (4,5-dimethyl-isoxazol-3-yl)-ethoxymethyl-amide In N,N-dimethyl-formamide at 0 - 20℃; for 24h; | 10.10 STEPlO: Synthesis of 3-F4-(2-mefliyl-qumolm-4-yloxwetyl)-phenyl1-thiophene-2- sulphonic acid (4,5-dimethyl-isoxazol-3-yl)ethoxymethyl-amide.; To a stirred solution of 2-methyl-lH-quinolin-4-one (0.16gm,1.0mmol) in N,N-dimethyl formamide (5ml) at O0C under the flow of dry nitrogen gas sodium hydride (60% in mineral oil) (72.0mg,1.5mmol) was added portion wise. After completion of the addition, the temperature of the reaction mixture was raised to room temperature and maintained for 30 min. The reaction mixture was re-cooled to O0C and a solution of 3-(4- methanesulphonyl methyl-phenyl)-thiophene-2-sulphonic acid (4,5-dimethyl-isoxazol-3- yl)-ethoxymethyl-amide (0.5gm, l.Ommol) in 5ml N,N-dimethyl formamide was added drop wise. The reaction mixture was stirred at room temperature for 24hrs and was then cooled to O0C, hereafter ethyl acetate (40ml) followed by 10ml of water was added.. The organic layers were separated; the aqueous layer extracted with ethyl acetate (50mlx2) and the combined extract was washed with water and brine. Finally the organic layer was dried over sodium sulphate and concentrated under vacuum to give crude compound. The crude compound was purified on a silica gel column using 1:1 hexane/ethyl acetate as an eluent to provide 510mg of 3-[4-(2-methyl-quinolin-4-yloxymetyl)-phenyl]-thiophene-2- sulphonic acid(4,5-dimethyl-isoxazol-3-yl)ethoxymethyl-amide as a gummy liquid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate In methanol at 45 - 50℃; for 96h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With acidic styrol NKC-9 resin In neat (no solvent) at 20℃; for 0.025h; Microwave irradiation; | |
92% | With NaHSO4 on SiO2 solid support for 0.0833333h; Microwave irradiation; Neat (no solvent); | |
55% | Stage #1: ethyl acetoacetate; aniline With acetic acid In benzene at 100℃; for 18h; Inert atmosphere; Stage #2: In biphenyl ether Reflux; Inert atmosphere; |
Stage #1: ethyl acetoacetate; aniline Reflux; Stage #2: In diphenylether Reflux; | ||
With toluene-4-sulfonic acid In benzene at 100℃; for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With iodine; N-butylamine; potassium iodide In water; N,N-dimethyl-formamide at 20℃; for 12h; | |
96% | With iodine; potassium iodide; sodium hydroxide In water at 20℃; Inert atmosphere; regioselective reaction; | |
70% | With rose bengal In N,N-dimethyl-formamide at 20℃; for 10h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: aniline; alkyl 3-oxobutanoate With toluene-4-sulfonic acid In hexane for 5h; Reflux; Stage #2: In diphenylether at 260℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / benzene / 6 h / Reflux; Dean-Stark 2: Dowtherm A / 0.33 h / 250 °C | ||
Multi-step reaction with 2 steps 1: ammonium cerium (IV) nitrate / ethanol / 2 h / 20 °C 2: diphenylether / 0.25 h / Dean-Stark | ||
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / hexane / 12 h / Reflux; Molecular sieve 2: diphenylether / 0.5 h / 250 °C |
Multi-step reaction with 2 steps 1: glacial acetic acid / benzene / 24 h / 125 °C / Dean-Stark 2: diphenylether / 2 h / 250 °C | ||
Multi-step reaction with 2 steps 1: glacial acetic acid / benzene / Reflux 2: diphenylether / 250 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: iodine; potassium iodide; N-butylamine / water; N,N-dimethyl-formamide / 12 h / 20 °C 2: trichlorophosphate / 3 h / Reflux | ||
Stage #1: 2-methyl-1H-quinolin-4-one With iodine; sodium iodide; sodium hydroxide In water; acetonitrile at 10℃; Stage #2: With trichlorophosphate In water; acetonitrile at 80℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With oxygen; potassium carbonate In dimethyl sulfoxide at 20℃; for 12h; Further stages; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With oxygen; potassium carbonate In dimethyl sulfoxide at 20℃; for 12h; Further stages; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With oxygen; potassium carbonate In dimethyl sulfoxide at 20℃; for 12h; Further stages; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With oxygen; potassium carbonate In dimethyl sulfoxide at 20℃; for 16h; Further stages; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With oxygen; potassium carbonate In dimethyl sulfoxide at 20℃; for 18h; Further stages; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Stage #1: N-acetylacetamide; 2-(trimethylsilyl)phenyl trifluoromethanesulfonate With tetrabutylammonium difluorotriphenylsilicate In toluene at 60℃; for 16h; Stage #2: With 18-crown-6 ether; potassium hydroxide In 1,4-dioxane at 110℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With sodium hydroxide In water at 80℃; for 0.5h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With sodium hydroxide In water at 80℃; for 0.5h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With sodium hydroxide In water at 80℃; for 0.5h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With platinum(IV) oxide; hydrogen; acetic acid at 20℃; for 12h; | B 2-methyl-5,6,7,8-tetrahydroquinolin-4(1H)-one. A solution of 4-hydroxyl 2-methyl-quinilone (1.00 g, 6.28 mmol) in acetic acid (10.0 mL) was catalytically hydrogenated over platinum dioxide (0.10 g, 0.44 mmol) for 12 hours. The resulting suspension was filtered through a pad of Celite and washed with ethyl acetate (10.0 mL). The filtrate was concentrated in vacuo to afford a yellow/brown oil. Purification by column chromatography (10 % methanol in chloroform) afforded the title compound as a colourless amorphous solid. (1.02 g, 6.25 mmol, 99%). δ H NMR; (500 MHz, Chloroform-d); δ 6.29 (s, 1H), 2.71 (t, J = 6.1 Hz, 2H), 2.48 (t, J = 6.1 Hz, 2H), 2.32 (s, 3H), 1.78-1.69 (m, 4H): M/Z (ESI+); 164.1122 (Found MH+, 164.11 C10H13NO requires 164.1075). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / dimethyl sulfoxide / 24 h / 20 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C | ||
Multi-step reaction with 2 steps 1.1: iodine; sodium iodide; sodium hydroxide / acetonitrile; water / 10 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / dimethyl sulfoxide / 24 h / 20 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C | ||
Multi-step reaction with 3 steps 1.1: iodine; sodium iodide; sodium hydroxide / acetonitrile; water / 10 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / dimethyl sulfoxide / 24 h / 20 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C | ||
Multi-step reaction with 3 steps 1.1: iodine; sodium iodide; sodium hydroxide / acetonitrile; water / 10 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / dimethyl sulfoxide / 24 h / 20 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C | ||
Multi-step reaction with 3 steps 1.1: iodine; sodium iodide; sodium hydroxide / acetonitrile; water / 10 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / dimethyl sulfoxide / 24 h / 20 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C | ||
Multi-step reaction with 3 steps 1.1: iodine; sodium iodide; sodium hydroxide / acetonitrile; water / 10 °C 1.2: 6 h / 80 °C 2.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; N,N-dimethyl-formamide / 24 h / 100 °C 3.1: tris(dibenzylideneacetone)dipalladium (0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 24 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-methylquinolin-4(1H)-one With NBS In dimethyl sulfoxide at 20℃; for 24h; Stage #2: With trichlorophosphate at 80℃; for 6h; | ||
Multi-step reaction with 2 steps 1: glacial acetic acid; NBS / dichloromethane / 4 h / 20 °C 2: trichlorophosphate / 4 h / 120 °C | ||
Multi-step reaction with 2 steps 1: NBS; glacial acetic acid / dichloromethane / 20 °C 2: trichlorophosphate / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With copper(l) iodide; trifluorormethanesulfonic acid; trifluoromethylsulfonic anhydride In 1,2-dichloro-ethane at 120℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With caesium carbonate In dimethyl sulfoxide at 20℃; for 24h; Schlenk technique; Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | Stage #1: 2-methyl-1H-quinolin-4-one With sodium hexamethyldisilazane In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: (2-trimethylethylsilylethoxy)methyl chloride In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 1h; | General Procedure A (Protection of 2-methylquinolin-4(1H)-ones with SEM-Cl): General procedure: To a suspension of 2-methylquinolin-4(1H)-one (1a-e) in dry DMF (2 mL per mmol quinolone) under nitrogen atmosphere 1.0 equivalent NaHMDS (1 M in THF) was added dropwise. After the suspension cleared up the solution was stirred for 10 minutes. Then 1.0 equivalent SEM-Cl was added and the mixture was stirred for 1 hour. After complete reaction (TLC control) the mixture was added to water (10 mL per mmol quinolone) and was extracted three times with ethyl acetate (each 4 mL per mmol quinolone). The combined organic layers were dried over sodium sulfate and after removal of the solvent the residue was purified by flash column chromatography with an elaborated mixture of ethyl acetate and hexanes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | at 150℃; for 1h; Microwave irradiation; | (E)-2-Styrylquinolin-4-yl acetate (8) 2-Methylquinolin-4(1H)-one (0.160 g, 1 mmol)and benzaldehyde (0.106 g, 1 mmol) were suspended in acetic anhydride (0.5 ml) in apressure-tight microwave tube containing a stirring bar. The mixture was heated undermicrowave irradiation for 1 h at 150 °C, with an irradiation power of 200 W, using aCEM Discover SP microwave reactor. The solvent was removed under reducedpressure to give a black residue that was purified by chromatography through a silicagel column eluting with petroleum ether-EtOAc (90:10, v/v) as mobile phase to givecompound 21 as a yellow solid (0.174 g, 60% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With eosyn Y In acetonitrile at 20℃; for 12h; Irradiation; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | With dipotassium peroxodisulfate; iodine In acetonitrile at 80℃; regioselective reaction; | 4.3. Typical experimental procedure for the I2/K2S2O8-promoted direct thiolation of quinolones and uracils: synthesis of compounds 3a-3v and 5a-5q General procedure: An 8 mL oven-dried scintillation vial equipped with a magnetic stir bar was charged with a mixture of 4-quinolone or uracil (0.50 mmol, 1.0 equiv), disulfide or thiol (0.75 mmol, 1.5 equiv), molecular iodine (I2) (128 mg, 0.50 mmol, 1.0 equiv), K2S2O8 (1.00-1.50 mmol, 2.0-3.0 equiv), and acetonitrile (CH3CN) (1 mL). The vial was capped, and the reaction mixture was stirred at 60 or 80 °C for 12-16 h. Upon completion, saturated Na2S2O3 (5 mL) and distilled deionized H2O (10 mL) was added, and the mixture was extracted with ethyl acetate (3 x 25 mL). The combined organic layer was washed with saturated NaCl, dried over anhydrous Na2SO4, and concentrated in vacuo. The crude product was purified by SiO2 column chromatography to afford the desired thioether products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: n-butyllithium / tetrahydrofuran / 0.25 h / -20 °C 1.2: -20 - 20 °C 2.1: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / dimethyl sulfoxide / 20 °C 3.1: copper(l) iodide; ammonium carbonate / formamide / 12 h / 100 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With copper(l) iodide; ammonium carbonate In formamide at 100℃; for 12h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / dimethyl sulfoxide / 20 °C 2: copper(l) iodide; ammonium carbonate / formamide / 12 h / 100 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With palladium diacetate; acetic acid at 100℃; for 6h; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 3.1: p-toluenesulfonyl chloride / acetonitrile / 48 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 3.1: p-toluenesulfonyl chloride / acetonitrile / 48 h / 20 °C 4.1: hydrogen bromide; acetic acid / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 3.1: p-toluenesulfonyl chloride / acetonitrile / 48 h / 20 °C 4.1: hydrogen bromide; acetic acid / 3 h 5.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane / 2 h / 120 °C / Microwave irradiation; Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 3.1: p-toluenesulfonyl chloride / acetonitrile / 48 h / 20 °C 4.1: hydrogen bromide; acetic acid / 3 h 5.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane / 2 h / 120 °C / Microwave irradiation; Sealed tube 6.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 3.1: p-toluenesulfonyl chloride / acetonitrile / 48 h / 20 °C 4.1: hydrogen bromide; acetic acid / 3 h 5.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane / 2 h / 120 °C / Microwave irradiation; Sealed tube 6.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 2 h / 20 °C 7.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.75 h / 40 °C 1.2: 2 h 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 3.1: p-toluenesulfonyl chloride / acetonitrile / 48 h / 20 °C 4.1: hydrogen bromide; acetic acid / 3 h 5.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane / 2 h / 120 °C / Microwave irradiation; Sealed tube 6.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 2 h / 20 °C 7.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 20 °C 8.1: potassium hydroxide / ethanol / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: 2-methyl-1H-quinolin-4-one With potassium carbonate In N,N-dimethyl-formamide at 40℃; for 0.75h; Stage #2: benzyl bromide In N,N-dimethyl-formamide for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With Graphite; tert-butylammonium hexafluorophosphate(V); platinum In dimethyl sulfoxide at 25℃; for 6h; Electrochemical reaction; Green chemistry; | General procedure for the synthesis of 2-substituted-3-trifluoromethyl Quinolones (2a-2t) General procedure: An undivided cell was equipped with graphite anode (1.0 × 1.0 cm2) and Pt net cathode (1.0 × 1.0 cm2) and connected to a DC regulated power supply. 2-phenylquinolin-4(1H)-one (0.3 mmol), CF3SO2Na (0.6 mmol), Bu4NPF6 (0.9 mmol) and 3 mL of DMSO was added into the cell. The mixture was electrolyzed using constant current conditions (10 mA, current density of 5 mA cm-2) under magnetic stirring at room temperature for 6 h. After the reaction was completed, water was added to the mixture and extracted with dichloromethane (3 × 20 mL). Organic layers were combined and dried over Na2SO4, filtered and concentrated under reduced pressure, and the crude material was purified by silica gel column chromatography to give a desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With water; potassium hydroxide In acetonitrile at 55 - 60℃; for 0.25h; stereoselective reaction; | 4.2. General procedure for synthesis of quinolinyloxypropenones 3 and 5 General procedure: A mixture of hydroxyquinoline 1 (0.5 mmol), acylacetylene 2 (0.5 mmol), KOH (20 mol%), H2O (2.5 mmol) in acetonitrile (0.5 mL) was placed in a 10-mL round-bottom flask (air atmosphere) with stir bar and stirred at 55-60°C for appropriate time. After the reaction completion the reaction mixture cooled, solvents were evaporated at a low pressure and the residue was passed through the chromatography column deliver to the target product 3 or 5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: glacial acetic acid; NBS / dichloromethane / 4 h / 20 °C 2.1: trichlorophosphate / 4 h / 120 °C 3.1: NBS; dibenzyl peroxide / Carbon tetrachloride / 16 h / 84 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.17 h 4.2: 2 h / 20 °C | ||
Multi-step reaction with 4 steps 1.1: NBS; glacial acetic acid / dichloromethane / 20 °C 2.1: trichlorophosphate / Reflux 3.1: dibenzoyl peroxide; NBS; Carbon tetrachloride / 6 h / 80 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.08 h / 0 °C 4.2: 8 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: glacial acetic acid; NBS / dichloromethane / 4 h / 20 °C 2.1: trichlorophosphate / 4 h / 120 °C 3.1: NBS; dibenzyl peroxide / Carbon tetrachloride / 16 h / 84 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.17 h 4.2: 2 h / 20 °C 5.1: palladium diacetate; triphenylphosphine; potassium carbonate / N,N-dimethyl-formamide / 18 h / 130 °C | ||
Multi-step reaction with 5 steps 1.1: NBS; glacial acetic acid / dichloromethane / 20 °C 2.1: trichlorophosphate / Reflux 3.1: dibenzoyl peroxide; NBS; Carbon tetrachloride / 6 h / 80 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.08 h / 0 °C 4.2: 8 h / 20 °C 5.1: palladium diacetate; potassium carbonate; triphenylphosphine / N,N-dimethyl-formamide / 12 h / 20 - 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: glacial acetic acid; NBS / dichloromethane / 4 h / 20 °C 2.1: trichlorophosphate / 4 h / 120 °C 3.1: NBS; dibenzyl peroxide / Carbon tetrachloride / 16 h / 84 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.17 h 4.2: 2 h / 20 °C 5.1: palladium diacetate; triphenylphosphine; potassium carbonate / N,N-dimethyl-formamide / 18 h / 130 °C | ||
Multi-step reaction with 5 steps 1.1: NBS; glacial acetic acid / dichloromethane / 20 °C 2.1: trichlorophosphate / Reflux 3.1: dibenzoyl peroxide; NBS; Carbon tetrachloride / 6 h / 80 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.08 h / 0 °C 4.2: 8 h / 20 °C 5.1: palladium diacetate; potassium carbonate; triphenylphosphine / N,N-dimethyl-formamide / 12 h / 20 - 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: glacial acetic acid; NBS / dichloromethane / 4 h / 20 °C 2.1: trichlorophosphate / 4 h / 120 °C 3.1: NBS; dibenzyl peroxide / Carbon tetrachloride / 16 h / 84 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.17 h 4.2: 2 h / 20 °C 5.1: palladium diacetate; triphenylphosphine; potassium carbonate / N,N-dimethyl-formamide / 18 h / 130 °C 6.1: pyridine / 18 h / 120 °C | ||
Multi-step reaction with 6 steps 1.1: NBS; glacial acetic acid / dichloromethane / 20 °C 2.1: trichlorophosphate / Reflux 3.1: dibenzoyl peroxide; NBS; Carbon tetrachloride / 6 h / 80 °C 4.1: sodium hydride / N,N-dimethyl-formamide / 0.08 h / 0 °C 4.2: 8 h / 20 °C 5.1: palladium diacetate; potassium carbonate; triphenylphosphine / N,N-dimethyl-formamide / 12 h / 20 - 120 °C 6.1: pyridine / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: glacial acetic acid; NBS / dichloromethane / 4 h / 20 °C 2: trichlorophosphate / 4 h / 120 °C 3: NBS; dibenzyl peroxide / Carbon tetrachloride / 16 h / 84 °C | ||
Multi-step reaction with 3 steps 1: NBS; glacial acetic acid / dichloromethane / 20 °C 2: trichlorophosphate / Reflux 3: dibenzoyl peroxide; NBS; Carbon tetrachloride / 6 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With potassium iodide In dimethyl sulfoxide at 20℃; for 12h; Electrochemical reaction; Green chemistry; |
Tags: 5660-24-2 synthesis path| 5660-24-2 SDS| 5660-24-2 COA| 5660-24-2 purity| 5660-24-2 application| 5660-24-2 NMR| 5660-24-2 COA| 5660-24-2 structure
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H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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