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CAS No. : | 4702-34-5 | MDL No. : | MFCD00799232 |
Formula : | C9H8O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XVTAQSGZOGYIEY-UHFFFAOYSA-N |
M.W : | 148.16 | Pubchem ID : | 78429 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.57 |
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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 1.81 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.3 |
Solubility : | 0.738 mg/ml ; 0.00498 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.98 |
Solubility : | 1.55 mg/ml ; 0.0104 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.216 mg/ml ; 0.00146 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
100% | With selenium(IV) oxide | |
100% | With tert.-butylhydroperoxide; copper chloride (I) In decane; <i>tert</i>-butyl alcohol at 50℃; for 12h; | Cu-Catalyzed Aerobic C-H Oxygenation of 1a; Typical Procedure: To a test tube charged with CuCl (2.0 mg, 0.02 mmol) andisochroman (1a; 251 μL, 2.0 mmol) in t-BuOH (20 mL) wasadded TBHP (5.0-6.0 M in decane, 10.9 μL, 0.6 mmol) and themixture was stirred and heated at 50 °C for 12 h under open air.After cooling to room temperature, the reaction was quenchedwith 25% aqueous ammonia solution and water then themixture was extracted with EtOAc. The separated organic layerwas dried over Na2SO4 and products were concentrated after filtration.The residue was purified by silica gel column chromatography(EtOAc/hexane, 1:10) to give isochromanone (2a) as acolorless oil in 83% yield. |
99% | With chromium(VI) oxide; orthoperiodic acid In acetonitrile at 20℃; for 0.166667h; |
99% | With pyridine; tert.-butylhydroperoxide In decane; acetonitrile at 80℃; for 24h; | |
99% | With iron (ΙΙΙ) nitrate nonahydrate; NHPI; glacial acetic acid at 100℃; for 12h; | 11 Example 12 Into a round bottom flask equipped with a magnetic stir bar and a reflux condenser, add 1.2g of chromophore, 0.1g of ferric nitrate nonahydrate, and 0.10g of NHPI,10mL of acetic acid, put on a three-way valve to connect to an oxygen ball, perform three air changes under the action of an air pump, so that the air in the reaction system is replaced with oxygen, then the reaction oil bath is raised to 100°C, and the reaction is open for 12 hours. Detected by gas chromatography, the conversion rate of raw materials was 98%, and the reaction was stopped. After evaporating the residual acetic acid in the reaction system under reduced pressure, it was separated by column chromatography (petroleum ether, ethyl acetate=100:1-10:1) to obtain 1.4 g of 1-isochromanone, with a yield of 93%. |
99% | With C10H16NO5; lithium hydroxide monohydrate; Sodium hydrogenocarbonate; bis-[(trifluoroacetoxy)iodo]benzene In dichloromethane at 20℃; for 2h; | Procedure for oxidation of isochromans (Table 2) General procedure: PIFA (189 mg, 0.440 mmol) was added to a mixture of isochroman (3; 0.200 mmol), 2 (4.6 mg, 20 mol), NaHCO3 (67.2 mg, 0.800 mmol), and H2O (7.2 L, 0.40 mmol) in DCM (2.0 mL). The resulting mixture was stirred for 2 h at room temperature. Then, the reaction was quenched with saturated aq. Na2S2O3 and extracted with CHCl3. Subsequently, the organic layer was dried over Na2SO4, filtered, and the filtrate was concentrated under reduced pressure. The thus obtained residue was purified by MPLC or PTLC to give isochromanone 4.Isochroman-1-one (4b) The title compound 4b (29.6 mg, >99%) was synthesized from 3b (26.8 mg, 0.200 mmol). Colorless oil: 1H NMR (500 MHz, CDCl3) 8.10 (d, J = 7.5 Hz, 1H), 7.54 (t, J = 7.5 Hz, 1H), 7.40 (t, J = 7.6 Hz, 1H), 7.26 (d, J = 7.9 Hz, 1H), 4.54 (t, J = 6.0 Hz, 2H), 3.06 (t, J = 6.0 Hz, 2H). 13C NMR (75 MHz, CDCl3) 164.81, 139.24, 133.37, 130.04, 127.37, 126.95, 124.97, 67.03, 27.51. |
99% | With C10H16NO5; lithium hydroxide monohydrate; Sodium hydrogenocarbonate; bis-[(trifluoroacetoxy)iodo]benzene In dichloromethane at 20℃; for 2h; | Procedure for oxidation of isochromans (Table 2) General procedure: PIFA (189 mg, 0.440 mmol) was added to a mixture of isochroman (3; 0.200 mmol), 2 (4.6 mg, 20 mol), NaHCO3 (67.2 mg, 0.800 mmol), and H2O (7.2 L, 0.40 mmol) in DCM (2.0 mL). The resulting mixture was stirred for 2 h at room temperature. Then, the reaction was quenched with saturated aq. Na2S2O3 and extracted with CHCl3. Subsequently, the organic layer was dried over Na2SO4, filtered, and the filtrate was concentrated under reduced pressure. The thus obtained residue was purified by MPLC or PTLC to give isochromanone 4.Isochroman-1-one (4b) The title compound 4b (29.6 mg, >99%) was synthesized from 3b (26.8 mg, 0.200 mmol). Colorless oil: 1H NMR (500 MHz, CDCl3) 8.10 (d, J = 7.5 Hz, 1H), 7.54 (t, J = 7.5 Hz, 1H), 7.40 (t, J = 7.6 Hz, 1H), 7.26 (d, J = 7.9 Hz, 1H), 4.54 (t, J = 6.0 Hz, 2H), 3.06 (t, J = 6.0 Hz, 2H). 13C NMR (75 MHz, CDCl3) 164.81, 139.24, 133.37, 130.04, 127.37, 126.95, 124.97, 67.03, 27.51. |
98% | With tert.-butylhydroperoxide; 0.5C34H18N16(4-)*2H2O*2Cu(1+)*C3H7NO In lithium hydroxide monohydrate at 20℃; for 4h; Sonication; | |
98% | With hydrogenchloride In lithium hydroxide monohydrate; acetonitrile at 20℃; for 8h; Irradiation; | |
96% | With potassium permanganate; copper(II) sulphate In dichloromethane for 72h; Ambient temperature; | |
96% | With manganese(IV) oxide; potassium permanganate In dichloromethane at 20℃; for 24h; | |
95% | With tert.-butylhydroperoxide; potassium iodide In lithium hydroxide monohydrate; acetonitrile at 20℃; for 10h; | |
95% | With potassium hexafluoridophosphate; iron (ΙΙΙ) nitrate nonahydrate; oxygen In acetonitrile at 75℃; for 10h; | 10 Example 10: Preparation of isochroman-4-one (Formula (2-1)) Reaction step with embodiment 1, KPF6The amount of read 0.4mmol, the reaction temperature is changed to 75 °C, reaction 10h, the heterochrosis is full -4 - one separating yield is 95%.To 35mL of the tube,1 mmol of isochroman (Formula (1-1)) was added,0.1 mmol of Fe (NO3) 3 · 9H2O,0.2 mmol of KPF6 and 3 mL of acetonitrile,With oxygen to replace the tube air,Close the bottle with a rubber stopper,Insert oxygen balloon,The reaction flask was placed in a preheated oil bath and heated to 80 ° C for 5 h.The filtrate was evaporated under reduced pressure to remove the solvent, and then subjected to column chromatography. The eluent was taken as the eluent with an ethyl acetate / petroleum ether volume ratio of 1:50 as the eluent. The eluate was collected by evaporation of the solventThat product was heterochroman-4-one, the isolated yield was 94%. |
95% | With dihydrogen peroxide; glacial acetic acid In lithium hydroxide monohydrate; acetonitrile at 20℃; for 10h; Green chemistry; | |
92% | With tetrabutylammonium bromide; oxygen In lithium hydroxide monohydrate at 80℃; for 0.5h; | |
92% | With manganese(IV) oxide In N,N-dimethyl-formamide at 80℃; for 6 - 24h; Inert atmosphere; Reflux; | |
92% | With ferrocenyl methyl ketone; oxygen; anhydrous sodium carbonate In 1,4-dioxane at 80℃; for 15h; Schlenk technique; regioselective reaction; | |
91% | With potassium permanganate; benzyl-triethyl-ammonium chloride In dichloromethane for 6h; Heating; | |
91% | With 2-Picolinic acid; sodium tetrahydridoborate; bismuth(III) oxide In pyridine; lithium hydroxide monohydrate; glacial acetic acid at 100℃; for 16h; | |
91% | With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; nitromethane; oxygen; 1,10-ethyleneisoalloxazinium chloride at 40℃; for 4h; | |
90% | With lithium hydroxide monohydrate; potassium bromide at 20℃; for 5h; | |
90% | With lithium hydroxide monohydrate; 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate In acetonitrile at 20℃; for 8h; | |
90% | With pyridine; NHPI; tetra-n-butylammonium tetrafluoroborate; oxygen In 2,2,2-trifluoroethanol; acetonitrile at 35℃; Electrolysis; | 2.2.1 Procedure for mono-oxidation General procedure: An undivided cell was equipped with a magnet stirrer, platinum plate electrode (1.0×1.0×0.3 cm3), as the working electrode and counter electrode. Substrate (0.5 mmol),nBu4NBF4 (0.5 mmol, 164.6 mg), N-hydroxyphthalimide (NHPI, 0.1 mmol, 16.3 mg), and pyridine (1.0 mmol, 82 μL)were added to MeCN/2,2,2-trifluoroethan-1-ol (TFE) (5:1,3 mL). The electrolysis was conducted in an undivided cell equipped with O2 balloon at a constant current of 5 mA at room temperature (25-30 °C). When the reaction was completed, the solvent was removed under reduced pressure and the remaining crude product was purified by column chromatography over silica gel (petroleum ether/ethyl acetate(PE/EA)=30:1-10:1) to afford the corresponding aromatic ketone product. |
89% | With oxygen In dimethyl sulfoxide at 20℃; for 48h; Irradiation; | |
87% | With 2-Nitrobenzenesulfonyl chloride In acetonitrile at -25℃; for 4h; | |
87% | With sodium chlorine monoxide; racemic (salen)Mn(III) In dichloromethane at 0℃; for 4h; | |
87% | With tert.-butylhydroperoxide; triethylamine; 1,3-bis(2,6-diisopropylphenyl)imidazolinium chloride In lithium hydroxide monohydrate; acetonitrile at 80℃; for 15h; | |
86% | With potassium carbonate; 1-tert-butylperoxy-1,2-benziodoxol-3(1H)-one In benzene for 20h; Ambient temperature; | |
86% | With pyridine; Py-NHPI; oxygen; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 65℃; for 24h; | |
85% | With NaBrO3; sulfuric acid; mesoporous silica at 20℃; for 3.5h; | |
85% | With Bromotrichloromethane; Ir[2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine]<SUB>2</SUB>(4,4'-di-tert-butyl-2,2'-bipyridine)PF<SUB>6</SUB>; lithium hydroxide monohydrate; potassium carbonate In acetonitrile at 20℃; Irradiation; Inert atmosphere; regioselective reaction; | |
83% | With NHPI In pyridine anodic oxidation; | |
83% | With tert.-butylhydroperoxide; 2C36H20N2O8(4-)*5Co(2+)*2HO(1-)*4H2O*6C3H7NO In lithium hydroxide monohydrate at 20℃; for 9h; Sonication; regioselective reaction; | |
83% | With oxygen In lithium hydroxide monohydrate at 25℃; for 12h; Irradiation; Green chemistry; | |
82% | With pyridinium chlorochromate In dichloromethane at 60℃; for 9h; | |
82% | With aluminium(III) nitrate nonahydrate In acetonitrile at 0 - 23℃; | General procedure General procedure: In a 25 ml dry round-bottom flask was suspended polymeric PhIO (0.25 equivalent) indry acetonitrile at 23C. Then, Al(NO 3 ) 3 (0.35 equivalent) was added and stirred for10 min, afterward, it was cooled to 0C. The benzylic aryl derivative (1 equivalent) wasincorporated in one portion. The reaction was warmed to 23C for a period of 2-4 huntil the starting material was fully consumed judging its advance by TLC. The reactionmixture was quenched by the addition of NH 4 Cl saturated solution (25 mL) and thenextracted with EtOAc (3 10 mL). The organic extracts were collected, dried overanhydrous sodium sulfate, filtered, and concentrated in vacuo to remove the solventand yield the crude of the reaction. The product was purified by flash column chroma-tography on silica gel (100-200 mesh) with EtOAc/hexane system. |
81% | With oxygen In methanol; acetonitrile for 3.3h; Ambient temperature; Irradiation; | |
81% | With HNO3 In dichloromethane at 20℃; for 1h; | |
81% | With potassium permanganate; Montmorillonite K10 at 23℃; for 20h; | |
81% | With selenium(IV) dioxide In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 44h; | 65 Isochroman-1-one To isochroman (3 g, 22.4 mmol) in xylene (30 ml) was added SeO2 (2.48 g, 22.4 mmol) and the mixture stirred at 140° C. for 20 hours, and then additional SeO2 (2.48 g, 22.4 mmol) was added and the reaction heated for 24 hours. The mixture was cooled down to room temperature, SeO2 was filtered away and xylene was removed in vacuo. The crude residue was purified by flash column chromatography on silica gel (0-20% EtOAc in hexanes) to yield Intermediate 29 (2.69 g, 81%) as a pale red liquid. 1H NMR (600 MHz, CDCl3) δ 8.10 (dd, J=0.88, 7.63 Hz, 1H), 7.54 (td, J=1.47, 7.48 Hz, 1H), 7.37-7.41 (m, 1H), 7.24-7.28 (m, 1H), 4.51-4.55 (m, 2H), 3.06 (t, J=6.02 Hz, 2H). |
81% | With alpha-angelicalactone; 4-dimethylaminopyridine; oxygen In 2-methyltetrahydrofuran at 80℃; for 24h; Inert atmosphere; | |
81% | With oxygen In lithium hydroxide monohydrate at 20℃; for 12h; Schlenk technique; Irradiation; | |
80% | With pyridinium chlorochromate In dichloromethane at 60 - 70℃; for 24h; | |
80% | With 3,3-dimethyldioxirane In dichloromethane; propan-2-one for 0.5h; Ambient temperature; | |
80% | With NaBrO3; sodium hydrogen sulphite In lithium hydroxide monohydrate at 20℃; for 16.25h; | |
80% | With chromium (VI) oxide In toluene for 1.5h; Heating; microwave-irradiation; | |
80% | With hydrogenchloride; C13H25NO5S(1-)*Na(1+); oxygen; NaNO2 In lithium hydroxide monohydrate; acetonitrile at 35℃; for 8h; | |
78% | With 4,5,6,7-tetrafluoro-2-hydroxy-3-(2,2,2-trifluoroethoxy)-3-trifluoromethylisoindolin-1-one; oxygen; cobalt(II) diacetate; manganese(III) triacetate dihydrate In 2,2,2-trifluoroethanol at 20℃; for 48h; | 3-Oxo-3-phenylpropyl 4-trifluoromethylbenzoate (37a) General procedure: To a solution of benzoate 36a (72.1 mg, 0.300 mmol) in 35(5.8 mg, 0.015 mmol), TFE (0.15 mL), Co(OAc)2 (0.53 mg,0.00300 mmol) and Mn(OAc)3·H2O (0.80 mg, 0.00300 mmol)were added. The reaction mixture was stirred for 48 h at 60°Cunder O2 atmosphere. The mixture was evaporated under reducedpressure, and the residue was purified with flash columnchromatography (SiO2, n-hexane-EtOAc=9 : 1) to afford ketone37a (59.8 mg, 75%). |
77% | With potassium permanganate In acetonitrile at 20℃; for 22h; | |
77% | With oxygen In lithium hydroxide monohydrate at 20℃; for 24h; Irradiation; Green chemistry; | |
76% | With selenium(IV) oxide In xylene Heating; | |
76% | With oxygen; 2K(1+)*2Na(1+)*5H(1+)*36H2O*3Fe(3+)*2(P2W15Nb3O62)(9-) In propan-2-one at 20℃; for 24h; Irradiation; | |
75% | With sodium hypochlorite; NHPI In lithium hydroxide monohydrate; acetonitrile at 50℃; for 18h; | |
75% | With sodium hypochlorite In 1,1,1-trichloroethane; lithium hydroxide monohydrate at 55 - 65℃; for 8h; | |
75% | With chromium(VI) oxide; orthoperiodic acid In acetonitrile at 20℃; for 2h; | |
75% | With tert.-butylhydroperoxide; copper (I) iodide; dimethyl 3-methyl-9-oxo-7-(4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyloxy)benzyl)-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate In lithium hydroxide monohydrate at 20℃; for 12h; Green chemistry; | |
75% | With cercosporin; oxygen; potassium bromide In methanol at 20℃; Irradiation; Schlenk technique; Green chemistry; chemoselective reaction; | |
74% | With pyridine; tert.-butylhydroperoxide; iron(III) chloride at 82℃; for 24h; | |
74% | With potassium peroxodisulfate; iron(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate) In lithium hydroxide monohydrate; acetonitrile at 25℃; for 3h; | 25 A 25 mL reaction flask was charged with 2,2,6,6-tetramethyl-3,5-heptanedione ferrous iron(0.0025 mmol), and the poly (methylene oxide)(0.75 mmol), potassium persulfate (0.25 mmol),1 y (0.25 mmol),(lmL), water (lmL) and the reaction mixture was reacted at 25 ° C for 3 h. The reaction was terminated by the addition of aqueous ammonia (2 mL) to remove polymethylhydrogensiloxaneAnd 10 mL of saturated brine was added and extracted with ether (10 mL X3). The organic phases were combined and the solvent was evaporated under reduced pressure. Column chromatographyThe yield was 74%. |
73% | With air; eosin Y-sensitized titanium dioxide In propan-2-one at 20℃; for 12h; | |
72% | With pyridinium chlorochromate In dichloromethane for 2h; Heating; | |
72% | With tert.-butylhydroperoxide; 2.9-dimethyl-1,10-phenanthroline; copper(II) dichloride dihydrate In lithium hydroxide monohydrate at 20℃; for 1h; | 4.2 Typical procedure for arylalkanes oxidation General procedure: A stock solution of CuCl2·2H2O in water (0.0171 g/mL) was prepared (by dissolving 0.171 g in 10 mL H2O). To a Teflon screw cap glass tube, catalyst A (100 μL of a stock solution, 0.01 mmol of CuCl2, 2.1mg, 0.01 mmol of neocuproine) was added. Then 0.7 mL of H2O, 0.2 mmol of arylalkanes, and 70 % aq tert-butyl hydroperoxide (200 μL, 1.4 mmol) were added in each case. The mixture was stirred vigorously at room temperature till to its reaction time specified in the Tables 2 and 3. The reaction mixture was then diluted with ethyl acetate and the products dissolved in ethyl acetate layer were analyzed by GC using internal standard 1,4-di-tert-butylbenzene (19.4 mg, 0.1 mol). For product separation, the aqueous phase was extracted with ethyl acetate (3×10 mL). The combined extracts were dried over anhydrous MgSO4 and filtered. The filtrate was concentrated and product isolation was carried out by TLC. The pure products of benzophenone, 9-fluorenone (Table 2, entries 2 and 3) and 4-methoxyacetophenone (Table 3 entry 2) were obtained from drying their ethyl acetate extract without chromatographic workup. Filtration of the reaction mixture afforded pure 9-xanthenone (Table 2, entry 4). |
72% | With copper(II) dichloride dihydrate; oxygen; hydroquinone at 30℃; for 18h; Sealed tube; Irradiation; Green chemistry; chemoselective reaction; | |
71% | With iron (ΙΙΙ) nitrate nonahydrate; 1-hydroxy-pyrrolidine-2,5-dione; oxygen In phenyl cyanide at 90℃; for 21h; | |
71% | With tert.-butylhydroperoxide; oxygen In lithium hydroxide monohydrate at 100℃; for 9h; Autoclave; Sealed tube; | |
71% | With tert.-butylhydroperoxide; oxygen In lithium hydroxide monohydrate at 80℃; for 6h; | 39 Example 39 Preparation of isochromanone In the reaction flask of 5mL, add magneton, 0.5mmol isochroman (67mg), 15mg Cat-900 and 0.1mmol (20mol%) tert-butyl hydroperoxide (60% aqueous solution) successively, then put into the reaction kettle , and charged 0.1MPa oxygen into the reactor. The reaction was carried out at 80 °C for 6 h. After the reaction was completed, it was cooled to room temperature, and excess oxygen was slowly released. 3 mL of ethyl acetate was added to the reaction system, the catalyst was recovered by centrifugation, and the catalyst was washed with ethyl acetate (3×3 mL). The organic layers were combined and desolvated under reduced pressure, and the residue was treated by column chromatography (ethyl acetate/petroleum ether=1:5) to obtain isochromanone in a yield of 71% (52.5 mg); a colorless oily substance |
70% | With potassium permanganate; benzyl-triethyl-ammonium chloride In dichloromethane for 24h; Heating; ultrasound irradiation; | |
70% | With selenium(IV) dioxide In 5,5-dimethyl-1,3-cyclohexadiene for 42h; Reflux; | |
70% | With [Cu(salicylate)2(NCMe)]2; tetra-n-butyl-ammonium chloride; oxygen In 1,2-dimethoxyethane at 60℃; for 12h; Schlenk technique; | 1 Example 1 Under oxygen atmosphere,1.0 mg (0.0014 mmol) of binuclear salicylic acid copper complex,0.9 mg (0.0028 mmol) tetrabutylammonium chloride (TBAC),134 mg (1 mmol) isochroman,1.0mL ethylene glycol dimethyl ether added Scheck tube,The reaction was stirred at 60 ° C for 12 hours,When the reaction is over,To the mixture was added 10 mL of distilled water,Then extracted with 15mL dichloromethane three times,The organic phase was collected, dried over anhydrous Na2SO4,Suction filtration,Dichloromethane was removed on a rotary evaporator,Column chromatography to obtain a colorless oily isochromate, the yield was 70%, |
70% | With FeH6Mo6O24(3-)*3H3N*3H(1+)*7H2O; tetrabutylammonium bromide; dihydrogen peroxide In 1,4-dioxane at 70℃; for 24h; | |
69% | With oxygen; 2,6-lutidinium perchlorate In acetonitrile at 20℃; for 12h; Electrolysis; | |
68% | With chromium (VI) oxide In toluene at 120℃; Fixed-bed flow reactor; Inductive heating; High pressure; | |
68% | With chromium (VI) oxide In toluene at 120℃; | B.2 EXAMPLESThe following examples exemplify oxidation reactions on a laboratory scale that were carried out with the inventive process in a flow-through reactor. The present invention is of course not limited to these.Glass tubes with a length of 12 cm and an internal diameter of 8.5 mm were used as the tubular reactor. The tubes were provided with screw connections on both ends so as to be able to attach the HPLC and suitable tubing. After having filled the reactor, the free internal volume for the fluid was 4 ml. For experiments under pressure (example group B and example 4 of the example group C), a PEEK (polyether ether ketone) reactor having the same dimensions was used and was equipped with a reaction pressure regulator. In the following reaction schemes the reactor in the inductor is indicated with the designated graphic symbol “1”.The inductor had the following performance characteristics: inductivity: 134 μHenry, winding count for the spool:=16, cross sectional area=2.8 mm2 (the cross sectional area results from the number of the conductor wires in the inductor and their diameter.) The diameter of the gap for receiving the tubular reactor was 12 mm. For all experiments the inductor was operated with a frequency of 25 kHz.In the experiments the specified frequency of 25 kHz was left constant and the heating control was undertaken solely through the PWM (PWM=on/off switch for a square wave signal at a fixed fundamental frequency). In addition, the PWM is given in ‰ and/or the achieved reaction temperatures in ° C. The induced temperature was measured with a thermocouple and an infrared thermometer. The thermocouple was mounted directly behind the reactor in the fluid so as to permit an accurate as possible measurement. However, due to the metallic components of the thermocouple, a minimum distance of 4 cm had to be observed. A laser infrared thermometer with close focus optics was used for the second temperature measurement. The measurement point had a diameter of 1 mm. With this method the surface temperature of the reactor should be measured in order to obtain a second measurement point for the temperature determination. The emission factor of the material is an important constant for an infrared measurement. It is a measure of the heat emission. An emission factor of 0.85 was used and corresponds to that of an average glass.For the example groups A and B, particles of CrO2 were employed as the oxygen carrier; they can be obtained by heating Cr(III) oxide at 300° C. in an oxygen atmosphere for 2 hours. The length and diameter of the particles were approx. 0.3 μm and approx. 0.03 μm respectively. The surface area determined by BET (nitrogen) was approx. 30 m2/g. A commercial product is available under the name MagTrieve These particles are themselves not heatable by electromagnetic induction. They were therefore employed as the heating medium in a mixture with manganese ferrite powder (reaction example A1) and in a mixture with MagSilica (each in the volume ratio 1:1) for the other reaction examples.For the example group C, particles of NiO2 (nickel peroxide) mixed with MagSilica (each in the volume ratio 1:1) as the heating medium.For each reaction the reactor, charged with the oxidizing agent and the heating medium was inserted into the inductor and connected on the inlet side with a pump, on the outlet side with a collection vessel. Initially, toluene was pumped through the reactor until constant flow conditions were obtained. The reaction temperature was then adjusted by regulating the power of the inductor. Once a constant temperature was reached the reaction solution was fed through the reactor. The reaction temperatures and the flow rates as well as the isolated yields are given for the individual examples (yields after distilling off the solvent under vacuum and downstream processing of the residue by flash chromatography (SiO2, ethyl acetate/petroleum ether). The products were identified from their 1H nuclear magnetic resonance spectra and further analytical literature data. The listed yields were each obtained with a single pass of the reactants.Reaction Examples Group B:These reactions were carried out in the PEEK reactor under pressure (reaction pressure ca. 6.9 bar). Staring product 10 was 0.15 molar dissolved in MeCN, starting product 12 was 0.12 molar in toluene. |
68% | With tert.-butylhydroperoxide; copper (I) iodide; N-(4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyloxy)benzyl)-1-(pyridin-2-yl)-N-(pyridin-2-ylmethyl)methanamine; sodium lauryl sulfate In lithium hydroxide monohydrate at 20℃; for 1h; Green chemistry; regioselective reaction; | |
68% | With 4-acetylamino-2,2,6,6-tetramethyl-piperidine-1-oxoammonium tetrafluoroborate In lithium hydroxide monohydrate at 60℃; for 24h; | |
67% | With pyridinium chlorochromate In dichloromethane at 20℃; for 24h; | |
66% | With tris(acetylacetonato)cobalt(III); 3,4-hexanedione; oxygen at 50℃; for 6h; | |
66% | With potassium peroxymonosulfate; cobalt(II) perchlorate In lithium hydroxide monohydrate; acetonitrile at 25℃; for 3h; Sealed tube; | 2. Experimental details and characterization datafor products 2 General procedure: A mixture of 1 (0.2 mmol), Co(ClO4)2 (0.02 mmol), Oxone (1.2 mmol), CH3CN (2 mL) and H2O (2 mL) was stirred in a sealed tube at 25 °C for 3 h. After the reaction was completed (as monitored by TLC), the mixture was placed and allowed to separate into layers. Then the upper organic layer was separated, dried with anhydrous Na2SO4, and concentrated under reduced pressure. The resulting residue was purified by preparative TLC (petroleum ether/ethyl acetate = 10:1, v/v) to yield 2. |
64% | With oxygen; 9-mesityl-10-methylacridin-10-ium perchlorate In acetonitrile at 20℃; for 12h; Schlenk technique; Irradiation; Green chemistry; | |
64% | With oxygen; HNO3 In acetonitrile at 140℃; for 3h; | Typical procedure for the aerobic oxidation of isochromans, xanthenes and fluorenes General procedure: After an about 45 mL glass tube was charged with 2 mL acetonitrile, 0.5 mmol substrate and 0.075 mmol HNO3, the system was flushed with oxygen gas three times. Subsequently, the reaction tube was sealed and heated with magnetic stirring at 140 °C for 3 h. When the reaction time was reached, the reaction mixture was cooled to room temperature. Finally, evaporation of solvent followed by column chromatography yielded the targeted product. GC yields were obtained by the GC analysisof the mixture from another parallel experiment. |
59% | With tert.-butylhydroperoxide; dirhodium(II) tetra-2-(methanesulfonylimino)pyrrolidine In lithium hydroxide monohydrate at 20℃; for 20h; | |
59% | With di-tert-butyl peroxide In neat (no solvent) at 120℃; for 24h; | |
58% | With oxygen; uranyl(VI) acetate dihydrate In propan-2-one at 20℃; Schlenk technique; Irradiation; | |
57% | With pyridine; tert.-butylhydroperoxide; air; K(1+)*AuCl4(1-)*0.5H2O=K[AuCl4]*0.5H2O In decane at 90℃; | |
49% | With manganese(IV) oxide; potassium permanganate In dichloromethane at 20℃; for 96h; | 74.1 Step 1: 3,4-dihydro-1H-2-benzopyran-1-one To a solution of isochroman (15.0 g, 112 mmol) in dichloromethane (1.4 L) stirred at room temperature was added, over 15 minutes, a homogeneous mixture of potassium permanganate (106 g, 672 mmol) and manganese dioxide (58.0 g, 672 mmol), prepared by grinding potassium permanganate and then mixing with manganese dioxide using a pestle and mortar. The suspension was vigorously stirred for 4 days at room temperature, and then filtered through a pad of Celite. The filtrate was concentrated and the residue was purified by silica chromatography, eluting with a mixture of heptanes and ethyl acetate (0 to 20%) to provide 3,4-dihydro-1H-2-benzopyran-1-one (8.2 g, 49% yield) as a colorless oil. 1H NMR (CDCl3, 300 MHz) ppm 3.06 (t, J 6.0 Hz, 2H), 4.52 (t, J=6.0 Hz, 2H), 7.20-7.30 (m, 1H), 7.38 (t, J=7.6 Hz, 1H), 7.53 (t, J=7.6 Hz, 1H), 8.06 (d, J=7.6 Hz, 1H). |
49% | With manganese(IV) oxide; potassium permanganate In dichloromethane at 20℃; for 96h; | 74.1 Step1: 3,4-Dihydro-1H -2-benzopyran-1-one Add potassium permanganate (106g, 672mmol) and manganese dioxide (58.0g, 672mmol) to a stirred solution of isooxane (15.0g, 112mmol) in dichloromethane (1.4L) for 15 minutes at room temperature (Prepared by grinding potassium permanganate and then mixing with manganese dioxide using a pestle and ground pot).The suspension was stirred vigorously for 4 days at room temperature, and then filtered through a pad of Celite. The filtrate was concentrated and the residue was purified by silica chromatography, eluting with a mixture of heptane and ethyl acetate (0 to 20%),3,4-dihydro-1H-2-benzopyran-1-one (8.2 g, 49% yield) was obtained as a colorless oil. 1 |
32% | With 1,4-dioxane at 80℃; for 68h; chemoselective reaction; | |
31% | With isocyanate de chlorosulfonyle; air; mesoporous silica In di-isopropyl ether at 20℃; for 24h; Irradiation; | |
26% | With iodine In di-isopropyl ether at 20℃; for 24h; Irradiation; | |
8% | With tert.-butylhydroperoxide; tris(2-phenylpyridinato-N,C2′)iridium(III); oxygen In decane; tert-butyl methyl ether at 20℃; for 20h; Irradiation; | |
With selenium(IV) oxide; xylene | ||
With selenium(IV) oxide at 160℃; | ||
With HNO3 | ||
83 % Chromat. | With oxygen In phenyl cyanide at 100℃; for 20h; | |
67 % Spectr. | With oxygen; dibenzoyl In benzene at 5 - 10℃; for 1h; Irradiation; | |
99 % Chromat. | With NHPI; oxygen; acetaldehyde In acetonitrile Ambient temperature; | |
100 % Spectr. | With potassium permanganate; copper(II) sulphate In dichloromethane at 20℃; for 2h; ultrasonic irradiation; | |
10 % Chromat. | With laccase; 2,2,6,6-tetramethyl-1-piperidinyloxy free radical; oxygen In lithium hydroxide monohydrate at 20℃; for 24h; | |
With 1-tert-butylperoxy-1,2-benziodoxol-3(1H)-one In ethyl acetate at 30℃; strong magnetic field; | ||
With tetrabutylammonium phosphomolybdate; racemic methyl phenyl sulfoxide In various solvent(s) at 170℃; for 15h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium peroxydisulfate; copper diacetate In water; acetic acid at 100℃; Yield given. Further byproducts given. Yields of byproduct given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With tetrabutylammomium bromide In sodium hydroxide; benzene at 65℃; for 2.5h; Irradiation; | |
50% | With potassium carbonate In methanol at 25℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With carbon monoxide; oxygen; copper dichloride; palladium dichloride In <i>tert</i>-butyl alcohol for 72h; | |
Stage #1: isochromane In aq. phosphate buffer; acetonitrile at 4℃; for 0.25h; Inert atmosphere; Stage #2: With peracetic acid In aq. phosphate buffer; water; acetonitrile at 4℃; Inert atmosphere; | 4.5. General procedure for biocatalysis General procedure: A solution of Nb-C96-3 (500 μL, 100 μM), 500 μL NaPi buffer (100 μM, pH 7.0 with 10% ACN), and 12.5 μL substrate (80 mM stock in ACN) were added to 1.5 mL microcentrifuge tube, and incubated at 4 °C for 15 min. 5 μL of peracetic acid aqueous solution (1 M) was added to the mixture. The resulting solution was shaken at 4 °C overnight. The final concentrations were: 1 mM substrate, 2.5 mM AcOOH, and 50 μM hybrid. The reaction was quenched by adding 350 μL DCM. pH was adjusted to 2 for ibuprofen case. The closed vials were agitated using a vortexer for 30 s and centrifuged at 15,000 rpm for 3 min. The organic layer was isolated. 10 μL sample was injected on HPLC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 1% 2: 98% | With tris(acetylacetonato)cobalt(III); oxygen In ethyl acetate at 70℃; for 24h; | |
1: 62% 2: 13% | Stage #1: 3,4-dihydro-1H-2-benzopyran With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In acetonitrile at 75℃; for 8h; Stage #2: With triphenylphosphine In acetonitrile at 25℃; Further stages.; | |
With oxygen In water monomer for 3.5h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium peroxydisulfate In water; acetic acid at 100℃; Yield given. Further byproducts given. Yields of byproduct given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With ammonium chloride at 120℃; for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With dmap; 1,1'-bis-(diphenylphosphino)ferrocene; N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 180℃; for 1h; microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus tribromide; bromine In tetrachloromethane; ethanol | 33.b EXAMPLE 33 b) 2-(2-Bromoethyl)-benzoic acid ethyl ester Phosphorus tribromide (5.58 ml) and bromine (3.33 ml) are added at 15° C. to a solution of 1-oxo-isochroman (8.0 g) in carbon tetrachloride (80 ml). The mixture is stirred at room temperature overnight and then at 60° C. for 3 hours. Ethanol (16 ml) is added at room temperature, and the mixture is stirred for one hour. Finally, the reaction mixture is partitioned between dichloromethane (500 ml) and water (50 ml) and the organic phase is washed with water (50 ml), dried over sodium sulfate and concentrated by evaporation. The residue is purified by FC (eluant E). The title compound, Rf (E)=0.70, is obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | Stage #1: isochroman-1-one With bromine In tetrachloromethane at 20 - 60℃; for 19h; Stage #2: ethanol In tetrachloromethane at 0℃; for 1h; | 74.2 Step 2: ethyl 2-(2-bromoethyl)benzoate Phosphorus tribromide (1.05 mL, 11.0 mmol) and bromine (0.62 mL, 12 mmol) were slowly added to a solution of 3,4-dihydro-1H-2-benzopyran-1-one (1.5 g, 10. mmol) in carbon tetrachloride (15 mL) cooled in an ice-water bath. The mixture was then stirred at room temperature for 16 hours. The resulting orange suspension was stirred at 60° C. for 3 hours. The red mixture was then cooled down and ethanol (10 mL) was slowly added at 0° C. (exothermic). The reaction mixture (orange solution) was stirred for one hour. The reaction mixture was partitioned between dichloromethane (50 mL) and water (20 mL). The organic phase was separated and washed with brine (10 mL), dried over sodium sulfate and concentrated under reduced pressure. The residue was purified by silica chromatography, eluting with a mixture of ethyl acetate and heptanes (0 to 10%) to afford ethyl 2-(2-bromoethyl)benzoate (2.0 g, 78% yield) as a pale yellow oil. 1H NMR (300 MHz, CDCl3) ppm 1.41 (t, J=6.9 Hz, 3H), 3.50 (t, J=6.9 Hz, 2H), 3.64 (t, J=6.9 Hz, 2H), 4.38 (q, J 6.9 Hz, 2H), 7.27-7.39 (m, 2H), 7.45 (t, J=7.5 Hz, 1H), 7.96 (d, J=7.5 Hz, 1H). |
78% | Stage #1: isochroman-1-one With bromine; phosphorus tribromide In tetrachloromethane at 0 - 60℃; for 19h; Stage #2: ethanol In tetrachloromethane at 0℃; for 1h; | 74.2 Step 2: Ethyl 2-(2-bromoethyl)benzoate Phosphorus tribromide (1.05mL, 11.0mmol) and bromine (0.62mL, 12mmol) were slowly added to 3,4-dihydro-1H-2-benzopyran-1-one (1.5 g, 10.mmol) in a solution of carbon tetrachloride (15mL). Then the mixture was stirred at room temperature for 16 hours. The resulting orange suspension was stirred at 60°C for 3 hours. Then the red mixture was cooled and ethanol (10 mL) was slowly added at 0°C (exotherm). The reaction mixture (orange solution) was stirred for one hour. The reaction mixture was partitioned between dichloromethane (50 mL) and water (20 mL). The organic phase was separated and washed with brine (10 mL), dried over sodium sulfate and concentrated under reduced pressure. The residue was purified by silica chromatography, eluting with a mixture of ethyl acetate and heptane (0 to 10%),Ethyl 2-(2-bromoethyl)benzoate (2.0 g, 78% yield) was obtained as a pale yellow oil. |
Stage #1: isochroman-1-one With bromine; phosphorus tribromide In tetrachloromethane at 15 - 60℃; for 3h; Stage #2: ethanol at 20℃; for 1h; | 33.D.b b) 2-(2-Bromoethyl)-benzoic acid ethyl ester Phosphorus tribromide (5.58 ml) and bromine (3.33 ml) are added at [15°] C. to a solution of 1-oxo-isochroman (8.0 g) in carbon tetrachloride (80 ml). The mixture is stirred at room temperature overnight and then at [60°] C. for 3 hours. Ethanol - 194- (16 ml) is added at room temperature, and the mixture is stirred for one hour. Finally, the reaction mixture is partitioned between dichloromethane (500 ml) and water (50 ml) and the organic phase is washed with water (50 ml), dried over sodium sulfate and concentrated by evaporation. The residue is purified by FC (eluant E). The title compound, Rf (E) =0.70, is obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With 5%-palladium/activated carbon; sodium fluoride In 1,4-dioxane at 150℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With 5%-palladium/activated carbon; sodium fluoride; 3-chloro-benzenecarboperoxoic acid In 1,4-dioxane at 150℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; at 80℃; for 4h; | General procedure: Mixture of 2-(2-bromoethyl)benzaldehyde 1 (0.1g, 0.0047 mmol) and 4-methoxybenzo[d]thiazol-2-amine 2b (0.102 g, 0.0056 mmol) in 3.0 mL of acetic acid was stirred at 80 oC for 4 h, after cooling to room temperature, the reaction mixture was poured into saturated aqueous NaHCO3, and the resulting mixture was extracted with EtOAc three times. The combined organic extracts were washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to afford pure isochroman 3b (0.107g, 73%) and isoquinolinone 10b (0.029g, 20%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With triethylamine; In acetonitrile; at 250℃; under 49403.3 Torr; for 24h;Autoclave; | General procedure: A magnetic stirring bar, 2-iodobenzyl alcohol (1a, 116.0 mg, 0.5 mmol), NEt3 (251.6 mg, 2.5 mmol), and MeCN (10 mL) were placed in a stainless steel autoclave equipped with an inserted Pyrex glass liner. The autoclave was closed, purged three times with carbon monoxide, pressurized with 65 atm of CO and then heated at 250 C by salt bath with stirring for 16 h. After the reaction, excess CO was discharged at room temperature. The solvent was removed under reduced pressure, and the residue was purified by flash chromatography on silica gel (hexane/EtOAc = 3/1) to give 2a (60.4 mg, 91%) as a white solid. |
Tags: 4702-34-5 synthesis path| 4702-34-5 SDS| 4702-34-5 COA| 4702-34-5 purity| 4702-34-5 application| 4702-34-5 NMR| 4702-34-5 COA| 4702-34-5 structure
[ 2694-54-4 ]
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H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
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 |
Sorry,this product has been discontinued.
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