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CAS No. : | 17455-13-9 | MDL No. : | MFCD00005113 |
Formula : | C12H24O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XEZNGIUYQVAUSS-UHFFFAOYSA-N |
M.W : | 264.32 | Pubchem ID : | 28557 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.19 |
TPSA : | 55.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.4 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | -0.68 |
Log Po/w (WLOGP) : | 0.1 |
Log Po/w (MLOGP) : | -1.28 |
Log Po/w (SILICOS-IT) : | 1.61 |
Consensus Log Po/w : | 0.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.05 |
Solubility : | 23.5 mg/ml ; 0.0891 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.01 |
Solubility : | 259.0 mg/ml ; 0.981 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.67 |
Solubility : | 5.69 mg/ml ; 0.0215 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.31 |
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 |
---|---|---|
35% | With potassium hydroxide; In tetrahydrofuran; at 70℃; for 13h;Inert atmosphere; | It includes the following steps: 1. Feeding To a 2L four-necked flask equipped with a stirrer, a thermometer, and a condenser, which is protected by nitrogen, add 225.3g of triethylene glycol (content 99.6%, 1.5mol), 750g of tetrahydrofuran, and 322g of homemade dichlorotriethylene glycol (content 95.82%) , 1.65mol), stir well and mix evenly. 2. Add potassium hydroxide The temperature was raised with an electric heating mantle, and the reflux started when the temperature reached 70C. 240g (3.96mol) of potassium hydroxide was added to the reaction solution in 12 portions, once every 1h, for a total of 12 additions. The potassium hydroxide is industrial grade with a purity of more than 90%. 3. Insulation reaction After the addition of potassium hydroxide is completed, continue to reflux for 1h. When the gas phase detection of dichlorotriethylene glycol content is less than 0.5%, the reaction can be considered as completed.If the dichlorotriethylene glycol content does not decrease during the gas phase tracking process, it is necessary to continue to add potassium hydroxide until the dichlorotriethylene glycol is consumed. 4. Distilled tetrahydrofuran and water After the heat preservation reaction is completed, the reaction liquid is cooled to below 50C, and the device is changed to a distillation device.Tetrahydrofuran is recovered by atmospheric distillation, and the temperature of the kettle is controlled at 100 at the end of one distillation. Distilled about 750g of tetrahydrofuran and water mixture, with about 3.5% water; Control the pressure of the distillation system to -0.03mpa, and raise the temperature to 100 for 0.5h, Stop the distillation and distill off about 13g of distillate; after the distillation is completed, lower the kettle temperature to below 40. 5. Add dichloromethane Add 600g of methylene chloride to the kettle liquid after distillation and continue to stir at low temperature for 10min; Filter with a Buchner funnel. After the first filtration, wash the filter cake with 300 g of methylene chloride.After washing and filtering, the potassium chloride is slightly yellow, and the salt mass is about 308g. 6. Distilled methylene chloride and water The washing liquid and the filtrate are mixed into a 2000ml four-necked flask. After stirring, 80% sulfuric acid is added dropwise, the system pH is adjusted to 7, and the acid amount is about 4-6g; Build a distillation device, transfer the neutral materials, distill methylene chloride at atmospheric pressure, stop the atmospheric distillation when the temperature of the distillation kettle is about 120C, weigh the distillate and collect it. At this time, the temperature of the system was 120C, the pressure was adjusted to -0.01mpa, and the remaining liquid was distilled under reduced pressure. At this time, the distillate is mainly water, and the vacuum is gradually increased until the pressure is -0.08mpa.The distillate does not flow out, and the temperature is raised to 130C for 0.5h and then cooled, and the distillation is stopped.Among them, about 750 g of distillate was distilled under normal pressure, and 31 g of distillate was distilled under reduced pressure. 7. Distilled crown ether Reduce the temperature of the material to below 60C, transfer to a 1L high vacuum distillation unit, and gradually pump the vacuum to a maximum of about 40pa with an Edward vacuum pump. When the kettle temperature is 150, the distillate begins to flow out. At 180-210C, the distillate flows out faster. The top temperature is stable at 168-172C. When the kettle temperature rises to 230C, the fraction hardly comes out, the top temperature starts to drop, and the distillation ends.Cool down, stop the vacuum pump after the material cools to below 100, and vent the system with nitrogen; 8. Purification of crude products (1) Add acetonitrile Weigh 250g of acetonitrile and transfer to a 1000ml four-necked flask. (2) Add crude crown ether dropwise Under the stirring state, 170g of the above distillate was added with a constant pressure dropping funnel, the dropping process was exothermic, the dropping was completed in about 0.5h, and a lot of turbidity appeared during the dropping process. (3) Heating up After the addition is completed, the temperature is increased by heating, and the temperature of the feed becomes clear after rising to 58C. (4) Cooling and crystallization Then the temperature was lowered. When the temperature dropped to 56, the feed liquid became cloudy. When the temperature continued to drop naturally to 40, the solution was placed in a cold bath at -10 (the temperature gradually decreased to -10) and the crystallization speed was 100 rpm. Stirring is stopped every 1h during the crystallization process, and after standing, the supernatant liquid is taken to detect the content of crown ether in the gas phase.Until the crown ether content no longer decreases to 0.3% stop stirring, about 4h, ready to filter. (5) Filtration and washing Filter with a Buchn... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With sodium hydroxide; In 1,4-dioxane; at 27℃; for 0.5h; | 1 part by mole of diethylene glycol bis-p-toluenesulfonate, 1.3 parts by mole of tetraethylene glycol, 4 parts by mole of sodium hydroxide, and 2 parts by mole of 1,4-dioxane are sequentially added to an industrial microwave reactor. The reaction was carried out at 27 C for 30 minutes. After the completion of the reaction, the mixture was separated by demineralization, extracted, and the solvent was evaporated. The crude product was distilled under reduced pressure to give 18-crown ether-6, yield 58%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With potassium hydroxide; In water; at 25℃; for 0.5h; | 1 part by mole of triethylene glycol bis-p-toluenesulfonate, 1.1 parts by mole of triethylene glycol, 4 parts by mole of potassium hydroxide, 3 parts by mole of water, and reacted at 25 C for 30 minutes in an industrial microwave reactor. After completion of the reaction, the mixture was separated by desalting, extracted, and the solvent was evaporated, and the crude product was distilled under reduced pressure to give 18-crown ether-6, yield 54%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65.2% | With p-toluenesulfonyl chloride; potassium hydroxide; In tetrahydrofuran; at 55 - 60℃; for 3h; | A preparation method of 18-crown-6, the production steps are as follows:(1) Weigh 15g of triethylene glycol and 12g of potassium hydroxide into a 500mL reaction bottle, then add 300mL of tetrahydrofuran to the reaction bottle, and start stirring;(2) Add 19g of p-toluenesulfonyl chloride dropwise to the reaction bottle, control the reaction temperature at 55-60 , and react for 3h;(3) Add 7.7g of diethyl sulfate to the solution after the reaction to separate potassium p-toluenesulfonate, control the reaction temperature at 80 C, and react for 3h to produce diethyl p-toluenesulfonate and potassium sulfate;(4) The final solution obtained after the reaction is filtered, concentrated, and vacuum distilled, and the distillate contains 18-crown-6, diethyl p-toluenesulfonate, triethylene glycol, etc .;(5) After washing the distillate with 20 mL of distilled water and leaving it to separate into layers, the upper layer solution is diethyl p-toluenesulfonate, the lower layer solution is 18-crown-6, triethylene glycol, etc. The lower layer solution is centrifugally separated Precipitation, the precipitate is dried to obtain 18-crown-6.The mass of 18-crown-6 finally prepared was 17.2 g, and the yield was 65.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium fluoride; In hexanedinitrile; | A mixture of 300.0 grams (1.57 mole) of 2,2-dichloro-1,3-benzodioxole, 273.7 grams (4.71 mole) of potassium fluoride, and 3.0 grams of l,4,7,10,13,16-hexaoxacyclooctadecane in 815 mL of adiponitrile was warmed to 120 C. during a 30 minute period. After this time an additional 3.0 grams of 1,4,7,10,13,16-hexaoxacyclooctadecane was added, and the heating was continued at 110 C. for an additional 9.5 hours. The reaction mixture was cooled and distilled under reduced pressure to yield 302.7 grams of 2,2-difluoro-1,3-benzodioxole, b.p. 56-79 C./114 mm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With potassium hydroxide; In tetrahydrofuran; toluene; | EXAMPLE 17 Powdered potassium hydroxide (0.2 g) and 1,4,7,10,13,16-hexaoxacyclooctadecane (hereinafter 18-crown-6; 0.04 g) were added in succession to a mixture of 4-[5-fluoro-3-(naphth-2-ylmethoxy)phenyl]-4-hydroxytetrahydropyran (0.352 g) and tetrahydrofuran (2.5 ml) and the mixture was stirred at ambient temperature for 5 minutes. Propargyl bromide (80% w/v solution in toluene; 0.3 ml) was added and the mixture was stirred at ambient temperature for 18 hours. The mixture was partitioned between ethyl acetate and a saturated aqueous ammonium chloride solution. The organic phase was washed with a saturated aqueous sodium chloride solution, dried (MgSO4) and evaporated. The residue was purified by column chromatography using increasingly polar mixtures of hexane and ethyl acetate as eluent. There was thus obtained 4-[5-fluoro-3-(naphth-2-ylmethoxy)phenyl]-4-(prop-2-ynyloxy)tetrahydropyran (0.32 g, 82%), m.p. 85-87 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In hexane; | A. Preparation of diethyl (2-nitrophenylmethyl)-1,3-propanedioate (Compound A, Schema 1) A stirred mixture of 100.0 g (0.583 mole) of 2-nitrophenylmethyl chloride, 91.2 g (0.570 mole) of diethylmalonate, 80.4 g (0.583 mole) of potassium carbonate, and 1.5 g (0.006 mole) of 1,4,7,10,13,16-hexaoxacyclooctadecane in 175 mL of hexane was heated under reflux for 30 hours. The reaction mixture was cooled to ambient temperature, and was extracted with 500 mL of water. The two phases were separated and the aqueous layer washed with toluene. The organic phase was combined with the toluene wash, and was dried with sodium sulfate. The mixture was filtered, and the filtrate concentrated under reduced pressure to give 164.2 g of a residual oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In N-methyl-acetamide; toluene; | EXAMPLE V (Aminocarbonyl)Methyl 2,3,6-Trichlorobenzoate This compound was prepared in the manner of Example I, using 15.0 grams (0.066 mole) of 2,3,6-trichlorobenzoic acid, 4.4 grams (0.066 mole) of potassium hydroxide, 6.2 grams (0.066 mole) of 2-chloroacetamide, and 1.8 grams of 1,4,7,10,13,16-hexaoxacyclooctadecane in 300 ml of dry toluene and 200 ml of dimethylformamide. The crude product was purified by liquid chromatography, followed by recrystallization from ethyl acetate. The yield was 0.9 gram of (aminocarbonyl)methyl 2,3,6-trichlorobenzoate; mp 158-160. The ir and the nmr spectra were consistent with the proposed structure. Analyses calc'd for C9 H6 Cl3 NO3: C 38.26; H 2.14; N 4.96; Found: C 38.40; H 2.20; N 5.06. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In hexane; | A. Preparation of diethyl (2-nitrophenylmethyl)-1,3-propanedioate (Compound A, Schema 1) A stirred mixture of 100.0 g (0.583 mole) of 2-nitrophenylmethyl chloride, 91.2 g (0.570 mole) of diethylmalonute, 80.4 g (0.583 mole) of potassium carbonate, and 1.5 g (0.006 mole) of 1,4,7,10,13,16-hexaoxacyclooctadecane in 175 mL of hexane was heated under reflux for 30 hours. The reaction mixture was cooled to ambient temperature, and was extracted with 500 mL of water. The two phases were separated and the aqueous layer washed with toluene. The organic phase was combined with the toluene wash, and was dried with sodium sulfate. The mixture was filtered, and the filtrate concentrated under reduced pressure to give 164.2 g of a residual oil. | |
With potassium carbonate; In hexane; | A. Preparation of diethyl (2-nitrophenylmethyl)-1,3-propanedioate (Compound A, Schema 1) A stirred mixture of 100.0 g (0.583 mole) of 2-nitrophenylmethyl chloride, 91.2 g (0.570 mole) of diethylmalonute, 80.4 g (0.583 mole) of potassium carbonate, and 1.5 g (0.006 mole) of 1,4,7,10,13,16-hexaoxacyclooctadecane in 175 mL of hexane was heated under reflux for 30 hours. The reaction mixture was cooled to ambient temperature, and was extracted with 500 mL of water. The two phases were separated and the aqueous layer washed with toluene. The organic phase was combined with the toluene wash, and was dried with sodium sulfate. The mixture was filtered, and the filtrate concentrated under reduced pressure to give 164.2 g of a residual oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In acetonitrile; | Step A Synthesis of N-methyl-N-(2-chloro-4-fluorobenzyl)methylsulfonamide By the method of Example 6, Step B, 10.0 g (0.045 mole) of <strong>[45767-66-6]2-chloro-4-fluorobenzyl bromide</strong>, prepared by the method of Example 8, Step A, 4.88 g (0.045 mole) of N-methylmethylsulfonamide, 6.18 g (0.045 mole) of potassium carbonate, and 0.50 g (0.0019 mole) of 1,4,7,10,13,16-hexaoxacyclooctadecane Were reacted in 125 ml of acetonitrile. This mixture was refluxed overnight. The solid product, N-methyl-N-(2-chloro-4-fluorobenzyl)methylsulfonamide, weighed 6.95 g, m.p. 88-90 C. The nmr and ir spectra were consistent with the proposed structure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In acetonitrile; | Step B Synthesis of 2-[(2-chloro-4-fluorophenyl)-methyl]-4,4-dimethyl-3-isoxazolidinone By the method of Example 6, Step B, 95.6 g (0.83 mole) of 4,4-dimethyl-3-isoxazolidinone, 186 g (0.83 mole) of <strong>[45767-66-6]2-chloro-4-fluorobenzyl bromide</strong>, 114.7 g (0.83 mole) of potassium carbonate, and 2.2 g (0.008 mole) of 1,4,7,10,13,16-hexaoxacyclooctadecane were reacted at room temperature in 1500 ml of acetonitrile, yielding 230 g of impure 2-[(2-chloro-4-fluorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone. The nmr spectrum was consistent with the proposed structure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium hydride; In benzene-d6; | Example 4; Additional Hydrogenation of Compound 17; Hydrogenation across the BN bond of compound 17 did not produce the fully reduced compound 18. In order to evaluate the fully hydrogenated compound, we treated compound 17 with the sequential addition of hydride and proton equivalents (see Scheme 4). Specifically, treatment of compound 17 with KH in the presence of a crown ether furnished the desired adduct compound 19 in 90% isolated yield. Subsequent protonation of 19 produced the fully reduced material 18, as observed by NMR spectroscopy. It was determined that a crown ether was not needed to facilitate the desired reaction, and that the addition of KH to compound 17 in THF followed by protonation with HCl in a single pot produced the hydrogenated compound 18 in 71% isolated yield over two steps. Intermediate compound 20 was formed in high yield as measured by NMR analysis but was not isolated. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | In tert-butyl methyl ether; at 22℃; | General procedure: A solution of 18-crown-6 (1.9 mmol) in a low polar solvent (5 mL) was added to a solution of polyfluoroarylenediamine (1.85 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (~22 C) upon stirring. The precipitate formed was filtered off, washed with the cold solvent, and dried in air to a constant weight. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With potassium; In toluene; at -30℃;Inert atmosphere; Heating; | Due to the extreme air-sensitivity and the limited thermal stability of 1, its preparation was carried out in a vacuum-sealed glass apparatus (thoroughly flame-dried and filled with argon prior to the experiment) shown in Fig. 3. Potassium metal (0.120 g, 3.07 mmol)was placed into the part A and was gently heated under vacuum until a mirror was formed. A solution of C6H4(SiMe3)2-1,4 (0.700 g, 3.15 mmol) and [18]crown-6 (0.880 g, 3.33 mmol) in toluene (80 cm3) was introduced into the part B and was carefully degassed by a freeze-pump-thaw procedure. The apparatus was sealed off at the point C, the solutionwas transferred into the part A and stored at -30 C for ca. 6 h. When the surface of the K mirror became completely blocked by the product, the mixture was quickly warmed up to ambient temperature, vigorously stirred for several minutes and the dark greenebrown solution was carefully decanted into the part B. Storing overnight at -30 C yielded black crystals of compound 1 and the nearly colourless supernatant solution, which was decanted back into the part A. The procedure was repeated three times, whereafter most of the potassium haddisappeared and the product was collected in the part B. It was washed with cold toluene (via vacuum transfer from the part A) and dried in a vacuum by freezing the part A using liquid N2.1 Then the part B containing 1 (1.33 g, 70%), mp 83-87 C (decomp), was sealed off at the point D. Crystals of 1 for the X-ray diffraction study were prepared in a separate, small-scale experiment and were transferred to the diffractometer directly from the toluene solution, because dried crystals showed very weak reflections. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With potassium; In toluene; at 20℃; for 48h;Heating; | A solution of C6H2(SiMe3)4-1,2,4,5 (0.734 g, 2.00 mmol) and [18]crown-6 (1.145 g, 4.33 mmol) in toluene (100 cm3) was introduced into a Schlenk flask containing a K mirror (0.156 g, 4.00 mmol) at ambient temperature. The mixture was stirred vigorously for 2 d (the flask was tilted periodically from one side to the other to ensure that the stirring bar moved all over the flask, clearing the potassium surface from the precipitate). When all the potassium had disappeared, the dark brown precipitate was filtered off, washed with toluene and dried in a vacuum yielding 2 (1.850 g, 95%). A sample of 2 (0.200 g, 0.205 mmol) in hexane (10 cm3) was treated with dry air (until the dark colour disappeared) and then with water (10 cm3). Evaporation of the hexane layer produced C6H2(SiMe3)4-1,2,4,5 (0.072 g, 0.196 mmol) and titration of the water layer with 0.1 M HCl revealed the presence of 0.40 mmol of KOH, thus confirming the 1:2 stoichiometry. The remaining compound 2 was dissolved in THF (30 cm3), layered with Et2O and stored at -10 C; after several days a mixture of dark brown blocks and needles of 3 and a colourless microcrystalline powder was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | In pentane; at 22℃; | General procedure: A solution of 18-crown-6 (1.9 mmol) in a low polar solvent (5 mL) was added to a solution of polyfluoroarylenediamine (1.85 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (~22 C) upon stirring. The precipitate formed was filtered off, washed with the cold solvent, and dried in air to a constant weight. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In pentane; at 22℃; | General procedure: A solution of 18-crown-6 (1.9 mmol) in a low polar solvent (5 mL) was added to a solution of polyfluoroarylenediamine (1.85 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (~22 C) upon stirring. The precipitate formed was filtered off, washed with the cold solvent, and dried in air to a constant weight. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | In tert-butyl methyl ether; at 22℃; | General procedure: A solution of 18-crown-6 (1.9 mmol) in a low polar solvent (5 mL) was added to a solution of polyfluoroarylenediamine (1.85 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (~22 C) upon stirring. The precipitate formed was filtered off, washed with the cold solvent, and dried in air to a constant weight. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In tert-butyl methyl ether; at 22℃; for 1 - 2h; | General procedure: A solution of 18-crown-6 (2.2 mmol) in methyl tert-butyl ether (5 mL) was added to a solution of polyhalogenated diaminopyridine (2.0 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (?22 C) upon stirring. The precipitate formed was filtered off, washed with a small amount of the cold solvent, dried in air to a constant weight, and recrystallized from CCl4. |
at 5℃; for 12h; | General procedure: b) A solution of 18-crown-6 (0.9 mmol) in one of the listed solvent (n-hexane, acetone, MeOH, t-BuOMe, CHCl3, CCl4, and DMAc, 25 mL) was added dropwise to a solution of arylenediamine (from 2.0 to 4.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate 50-80% of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. The chemical composition of the precipitate was analyzed using NMR spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In tert-butyl methyl ether; at 22℃; for 1 - 2h; | General procedure: A solution of 18-crown-6 (2.2 mmol) in methyl tert-butyl ether (5 mL) was added to a solution of polyhalogenated diaminopyridine (2.0 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (?22 C) upon stirring. The precipitate formed was filtered off, washed with a small amount of the cold solvent, dried in air to a constant weight, and recrystallized from CCl4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | In tert-butyl methyl ether; at 22℃; for 1 - 2h; | General procedure: A solution of 18-crown-6 (2.2 mmol) in methyl tert-butyl ether (5 mL) was added to a solution of polyhalogenated diaminopyridine (2.0 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (?22 C) upon stirring. The precipitate formed was filtered off, washed with a small amount of the cold solvent, dried in air to a constant weight, and recrystallized from CCl4. |
at 5℃; for 12h; | General procedure: b) A solution of 18-crown-6 (0.9 mmol) in one of the listed solvent (n-hexane, acetone, MeOH, t-BuOMe, CHCl3, CCl4, and DMAc, 25 mL) was added dropwise to a solution of arylenediamine (from 2.0 to 4.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate 50-80% of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. The chemical composition of the precipitate was analyzed using NMR spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | In tert-butyl methyl ether; at 22℃; for 1 - 2h; | General procedure: A solution of 18-crown-6 (2.2 mmol) in methyl tert-butyl ether (5 mL) was added to a solution of polyhalogenated diaminopyridine (2.0 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (?22 C) upon stirring. The precipitate formed was filtered off, washed with a small amount of the cold solvent, dried in air to a constant weight, and recrystallized from CCl4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | In tert-butyl methyl ether; at 22℃; for 1 - 2h; | General procedure: A solution of 18-crown-6 (2.2 mmol) in methyl tert-butyl ether (5 mL) was added to a solution of polyhalogenated diaminopyridine (2.0 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (?22 C) upon stirring. The precipitate formed was filtered off, washed with a small amount of the cold solvent, dried in air to a constant weight, and recrystallized from CCl4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.2% | General procedure: 20 ml ethanolic solution of Mn(NO3)2·4H2O (0.251 g, 1 mmol) was added into 10 ml aqueous solution of NaN(CN)2 (0.178 g, 2 mmol) and the resultant mixture was stirred for half an hour at room temperature (25 C) followed by addition of <strong>[17455-13-9]18C6</strong> (0.264 g, 1 mmol) with stirring. The colorless crystals of (1) suitable for X-ray diffraction study were obtained by slow evaporation of solution in a week. Crystals were filtered off, washed with small amount of water and dried in air, Yield 75.2%. m.p. > 180 C (decomposition). Elemental analysis: Anal. Calc. (%) for C16H32MnN6O10: C 36.72; H 6.16; N 16.06. Found (%): C 36.13; H 6.54; N 15.96. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.2% | General procedure: 20 ml ethanolic solution of Mn(NO3)2·4H2O (0.251 g, 1 mmol) was added into 10 ml aqueous solution of NaN(CN)2 (0.178 g, 2 mmol) and the resultant mixture was stirred for half an hour at room temperature (25 C) followed by addition of <strong>[17455-13-9]18C6</strong> (0.264 g, 1 mmol) with stirring. The colorless crystals of (1) suitable for X-ray diffraction study were obtained by slow evaporation of solution in a week. Crystals were filtered off, washed with small amount of water and dried in air, Yield 75.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With zirconium(IV) chloride; In nitrobenzene; at 135℃; | <strong>[17455-13-9]18-Crown-6</strong> is efficiently cleaved to 17-chloro 3,6,9,12,15-pentaoxaheptadecan-1-ol by zirconium tetrachloride in nitrobenzene at 135 C. (Tet Letters 54, 4533 (2013)), and the alcohol is silylated under forcing, but near neutral conditions, with TMSI/imidazole to give the key silyl ether 4. Half of 4 is treated with NaCN, to form the corresponding nitrile, and the TMS ether is cleaved to give cyanoalcohol 5. Williamson ether synthesis couples 4 and 5 to give the long chain cyano-silyl ether 6. Treatment of 6 with basic hydrogen peroxide, in the presence of a phase transfer catalyst such as tetrabutylammonium bisulfate gives acid 1. Similarly, the silyl ether of 5 can be converted into a linker acid 18-trimethylsiloxy-4,7,10,13,16-pentaoxaoctadecanoic acid if so desired. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | Acetaldoxime (107 mg, 1.81 mmol) was added to a solution of K2[PtCl4] (171 mg, 0.41 mmol) in water (10 mL), the mixture was heated to 90-95 C for 1 h and cooled to room temperature. The released crystals were filtered off and dissolved in the mixture of undried acetone and p-xylene (4:1, v/v). <strong>[17455-13-9]18-Crown-6</strong> (108 mg, 0.41 mmol) was added to the reaction mixture. The pale yellow crystals of 3 (194 mg, 69%) were produced by slow crystallization at 20-25 C. IR data, cm-1: 3461 bm nu(O-H), 3234 bm nu(O-H), 3100 nu(=C-H), 1680 m nu(C=N), 1628 bm nu(HOH), 1109 vs nu(C-O), 963 m nu(N-O). HRMS (ESI+, m/z) = 265.1706 (4.5%) (M-[PtCl2(acetaldoxime)2]+H)+, 287.1571 (100%) (M-[PtCl2(acetaldoxime)2]+Na)+, 303.1278 (51%) (M-[PtCl2(acetaldoxime)2]+K)+. HRMS (ESI-, m/z) = 322.9349 (100%) (M-18-crown-6-acetaldoxime-H)-, 381.9718 (90%) (M-18-crown-6-H)-. 1H NMR in CDCl3, delta, ppm: 1.63 (s, 4H, H2O), 2.08 (d, 5.8 Hz, 6H, CH3), 3.71 (s, 24H, CH2), 7.71 (quart, 5.8 Hz, 2H, CH), 9.21 (s, 2H, OH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | Acetoxime (132 mg, 1.81 mmol) was added to a solution of K2[PtCl4] (171 mg, 0.41 mmol) in water (10 mL), the mixture was heated to 90-95 C for 1 h and cooled to room temperature. The released crystals were filtered off and dissolved in the mixture of undried acetone and chloroform (3:2, v/v). <strong>[17455-13-9]18-Crown-6</strong> (108 mg, 0.41 mmol) was added to the solution. The pale yellow crystals of 1 (175 mg, 76%) were produced by slow crystallization at 20-25 C. IR data, cm-1: 3346 bm nu(O-H), 3248 bm nu(O-H), 3180 and 3104 nu(O-H), 1662 m nu(C=N), 1637-1628 bm nu(HOH), 1111 s nu(C-O), 964 sh nu(N-O). HRMS (ESI+, m/z) = 282.1901 (6.9%) (M-[PtCl2(acetoxime)2]+NH4)+, 287.1457 (45%) (M-[PtCl2(acetoxime)2]+Na)+, 303.1205 (100%) (M-[PtCl2(acetoxime)2]+K)+. HRMS (ESI-, m/z) = 410.0105 (M-18-crown-6-H)-. 1H NMR in acetone-d6, delta, ppm: 2.21 (s, 12H, CH3), 2.67 (s, 12H, CH3), 2.90 (s, 4H, H2O), 3.61 (s, 24H, CH2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With potassium fluoride; In acetonitrile; at 82℃; for 1h; | In a 20 mL two-necked round bottom flask, a solutionof 4-phenylbenzenecarboselenothioic acidSe-2-(trimethylsilyl)ethyl ester (0.186 g, 0.49 mmol) inCH3CN (13.0 mL) was added to a suspension ofpotassium fluoride (0.119 g, 2.05 mmol) and 18-crown-6ester (0.142 g, 0.54 mmol) in the same solvent (5.0 mL) at 20 C. After refluxing at 82 C for 1 h, theinsoluble parts were filtered out. The solvent was evaporated under reduced pressure. To the residuewas added hexane (8.0 mL) and Et2O (2.5 mL) at 20 C, and the mixture was stirred for 10 min.Filtration of the resulting precipitates gave 0.129 g of 11c as a brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With potassium fluoride; In acetonitrile; at 82℃; for 1h; | In a 20 mL two-necked round bottom flask, a solutionof 4-phenylbenzenecarboselenoic acidSe-2-(trimethylsilyl)ethyl ester (0.107 g, 0.30 mmol) inCH3CN (7.0 mL) was added to a suspension of potassiumfluoride (0.073 g, 1.26 mmol) and 18-crown-6 ester(0.088 g, 0.33 mmol) in the same solvent (3.0 mL) at 20 C. After refluxing at 82 C for 1 h, theinsoluble parts were filtered out. The solvent was evaporated under reduced pressure. To the residuewas added hexane (5.0 mL) and Et2O (2.0 mL) at 20 C, and the mixture was stirred for 10 min.Filtration of the resulting precipitates gave 0.094 g (56%) of 9c as a yellow brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In methanol; at 60℃; for 1h; | General procedure: Organic or inorganic potassium or sodium base (2a-d) (2 mol) and 18-crown-6 (1) (2 mol) in 15 mL methanol was stirred for 1 h at 60 C. The methanol was removed under reduced pressure. The residue was dried under vacuum to generate the desired CECIL in 100 % yield. Synthesis of CECILs 3b and 3d has been reported elsewhere [27]. | |
With potassium hydroxide; In water; | potassium chloride.18-crown-6 complex (A-1) was obtained in the same manner as in Example 1, then instead of ion-exchange, distillation under reduced pressure (160 , -0.1MPa) was performed, and crown ether was isolated. To this crown ether 10.0 parts, 5.9 parts of 48% potassium hydroxide aqueous solution was added, and after mixing, it was subjected to vacuum dehydration, & water was distilled off, to obtain potassium hydroxide.18-crown-6 complex (B-5 ). Yield was 30%, and the process time from the charge of potassium hydroxide to the end of dehydration under reduced pressure was 31 hours. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In tetrahydrofuran; at 0 - 20℃;Schlenk technique; | Preparation of Compounds (I-1)-(I-4) Compounds [Na][NO2] (10.0 mmol, (1690 g) and <strong>[17455-13-9]18-crown-6-ether</strong> (10.0 mmol, 2.643 g) were dissolved in THF in the 50 mL Schlenk flask, and the commercial [Fe(CO)5] (10.0 mmol, 1.348 mL) was added into the THF mixture solution at 0 C. The resulting solution was stirred at ambient temperature overnight. The reaction was monitored with FTIR. IR spectrum (IR 1983 m, 1877 s (nuCO), 1647 m (nuNO) cm-1 (THF)) was assigned to the formation of [Na-<strong>[17455-13-9]18-crown-6-ether</strong>][Fe(CO)3(NO)]. Then, hexane was added to precipitate the yellow solid [Na-<strong>[17455-13-9]18-crown-6-ether</strong>][Fe(CO)3(NO)] (3.885 g, 85%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81.5% | In tert-butyl methyl ether; at 20℃; | General procedure: A solutionof 10.6 mmol 18-crown-6 in 10 ml MTBE (for associate -3, in hexane) is added to a solution of 10 mmolpolyhalogenophenylenediamine in 10 ml MTBE (diamine 3 in hexane); the mixture is kept at room temperature and stirredfor ?1-2 h. The fine crystalline precipitate is filtered, washed on a filter with 5 ml MTBE (associate -3 with hexane), anddried in diaphragm pump vacuum (0.5 mm Hg) |
at 5℃; for 12h; | General procedure: b) A solution of 18-crown-6 (0.9 mmol) in one of the listed solvent (n-hexane, acetone, MeOH, t-BuOMe, CHCl3, CCl4, and DMAc, 25 mL) was added dropwise to a solution of arylenediamine (from 2.0 to 4.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate 50-80% of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. The chemical composition of the precipitate was analyzed using NMR spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | In tert-butyl methyl ether; at 20℃; | General procedure: A solutionof 10.6 mmol 18-crown-6 in 10 ml MTBE (for associate -3, in hexane) is added to a solution of 10 mmolpolyhalogenophenylenediamine in 10 ml MTBE (diamine 3 in hexane); the mixture is kept at room temperature and stirredfor ?1-2 h. The fine crystalline precipitate is filtered, washed on a filter with 5 ml MTBE (associate -3 with hexane), anddried in diaphragm pump vacuum (0.5 mm Hg) |
at 5℃; for 12h; | General procedure: b) A solution of 18-crown-6 (0.9 mmol) in one of the listed solvent (n-hexane, acetone, MeOH, t-BuOMe, CHCl3, CCl4, and DMAc, 25 mL) was added dropwise to a solution of arylenediamine (from 2.0 to 4.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate 50-80% of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. The chemical composition of the precipitate was analyzed using NMR spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | In hexane; at 20℃; | General procedure: A solutionof 10.6 mmol 18-crown-6 in 10 ml MTBE (for associate -3, in hexane) is added to a solution of 10 mmolpolyhalogenophenylenediamine in 10 ml MTBE (diamine 3 in hexane); the mixture is kept at room temperature and stirredfor ?1-2 h. The fine crystalline precipitate is filtered, washed on a filter with 5 ml MTBE (associate -3 with hexane), anddried in diaphragm pump vacuum (0.5 mm Hg) |
at 5℃; for 12h; | General procedure: b) A solution of 18-crown-6 (0.9 mmol) in one of the listed solvent (n-hexane, acetone, MeOH, t-BuOMe, CHCl3, CCl4, and DMAc, 25 mL) was added dropwise to a solution of arylenediamine (from 2.0 to 4.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate 50-80% of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. The chemical composition of the precipitate was analyzed using NMR spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | In pentane; at 5℃; for 12h; | General procedure: a) A solution of 18-crown-6 (0.9 mmol) in a convenient solvent (25 mL, n-pentane or CHCl3) was added dropwise to a solution of arylenediamine (2.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate half of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. Single crystals of associates suitable for X-ray diffraction studies were obtained by spontaneous evaporation of solvent from the solution of the associates at room temperature. The identity of the chemical and phase structures ofthe precipitate and single crystals was monitored using NMR and DSC (Section 3.3) methods. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | In pentane; at 5℃; for 12h; | General procedure: a) A solution of 18-crown-6 (0.9 mmol) in a convenient solvent (25 mL, n-pentane or CHCl3) was added dropwise to a solution of arylenediamine (2.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate half of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. Single crystals of associates suitable for X-ray diffraction studies were obtained by spontaneous evaporation of solvent from the solution of the associates at room temperature. The identity of the chemical and phase structures ofthe precipitate and single crystals was monitored using NMR and DSC (Section 3.3) methods. Associate of 2-trifluoromethyl-4,6-difluoro-1,3-phenylenediamine and 18-crown-6, 2:1, 2(C7H5N2F5) * 12H24O6 (2G·cr), yield60%, mp 58.9e59.9 C (n-pentane). IR, n/cm1: 3496, 3421, 3359,3266, 1639 (NeH); 3120, 3090 (CareH); 2904, 2883, 1313 (CaleH);1494 (CareCar); 1351 (CareN), 1087 (Cale). 1H NMR (acetone-d6) d:3.58 (br.s, 12, H2), 4.78 (br.s, 4H, NH2), 7.11 (t, 1H, JHF 11 Hz, H-5). 19F NMR (acetone-d6), d: 146.3 (d, 2F, JHF 11 Hz, F-4,6), 55.3(s, 3F, CF3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | In chloroform; at 5℃; for 12h; | General procedure: a) A solution of 18-crown-6 (0.9 mmol) in a convenient solvent (25 mL, n-pentane or CHCl3) was added dropwise to a solution of arylenediamine (2.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate half of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. Single crystals of associates suitable for X-ray diffraction studies were obtained by spontaneous evaporation of solvent from the solution of the associates at room temperature. The identity of the chemical and phase structures ofthe precipitate and single crystals was monitored using NMR and DSC (Section 3.3) methods. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In tert-butyl methyl ether; at 20℃; | General procedure: A solutionof 10.6 mmol 18-crown-6 in 10 ml MTBE (for associate -3, in hexane) is added to a solution of 10 mmolpolyhalogenophenylenediamine in 10 ml MTBE (diamine 3 in hexane); the mixture is kept at room temperature and stirredfor ?1-2 h. The fine crystalline precipitate is filtered, washed on a filter with 5 ml MTBE (associate -3 with hexane), anddried in diaphragm pump vacuum (0.5 mm Hg) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With periodic acid; In methanol; at 20℃; for 120h; | Single crystal of 1 were prepared through the slow evaporation of a mixture containing HIO4 (50mg), 3-nitroaniline (20mg), and 18-crown-6 (200mg) in methanol (50mL), as shown in Scheme 1 . The methanol solution was allowed to stand for approximately five days under r.t. conditions. The single crystals of salt 1 were yellow block crystals obtained with a 54% yield. The chemical formulas of salt 1 were determined using elemental and X-ray crystallographic analyses. Anal. Calcd. C37H66IN4O25 for salt 1: C, 36.37%; H, 5.26%; N, 4.71%. Found: C, 36.28%; H, 5.13%; N, 4.62%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In tetrahydrofuran; at 0 - 20℃;Schlenk technique; | Compounds 3 [Na][NO2] (10.0 mmol, 0.690 g) and 4 <strong>[17455-13-9]18-crown-6-ether</strong> (10.0 mmol, 2.643 g) were dissolved in 5 THF in the 50 mL Schlenk flask, and the commercial 6 [Fe(CO)5] (10.0 mmol, 1.348 mL) was added into the THF mixture solution at 0 C. The resulting solution was stirred at ambient temperature overnight. The reaction was monitored with FTIR. IR spectrum (IR 1983 m, 1877 s (upsilonCO), 1647 m (upsilonNO)) cm-1 (THF)) was assigned to the formation of 7 [Na-<strong>[17455-13-9]18-crown-6-ether</strong>][Fe(CO)3(NO)]. Hexane was added to precipitate the yellow solid [Na-<strong>[17455-13-9]18-crown-6-ether</strong>][Fe(CO)3(NO)] (3.885 g, 85%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | In methanol; at 60℃; for 1h; | General procedure: The sodium benzenesulfonates (2a-c) (2mmol) with crown ethers (1a, 1b) (2mmol) in 15 mL methanol were stirred for 1 h at 60C. Then methanol was removed under reduced pressure. The residue was vacuum dried to generate the desired CECIL in 100% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | In methanol; at 60℃; for 1h; | General procedure: The sodium benzenesulfonates (2a-c) (2mmol) with crown ethers (1a, 1b) (2mmol) in 15 mL methanol were stirred for 1 h at 60C. Then methanol was removed under reduced pressure. The residue was vacuum dried to generate the desired CECIL in 100% yield. |
Tags: 17455-13-9 synthesis path| 17455-13-9 SDS| 17455-13-9 COA| 17455-13-9 purity| 17455-13-9 application| 17455-13-9 NMR| 17455-13-9 COA| 17455-13-9 structure
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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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