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CAS No. : | 14098-44-3 | MDL No. : | MFCD00005945 |
Formula : | C14H20O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FNEPSTUXZLEUCK-UHFFFAOYSA-N |
M.W : | 268.31 | Pubchem ID : | 84197 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.41 |
TPSA : | 46.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.29 cm/s |
Log Po/w (iLOGP) : | 2.62 |
Log Po/w (XLOGP3) : | 0.91 |
Log Po/w (WLOGP) : | 1.51 |
Log Po/w (MLOGP) : | 0.26 |
Log Po/w (SILICOS-IT) : | 2.34 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.31 |
Solubility : | 1.31 mg/ml ; 0.00489 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.46 |
Solubility : | 9.2 mg/ml ; 0.0343 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.127 mg/ml ; 0.000472 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.92 |
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 |
---|---|---|
With phosphorus pentoxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multistep reaction; | ||
Multi-step reaction with 2 steps 1: 98 percent / aq. HNO3; CH3COOH / CHCl3 2: 100 percent / N2H4*nH2O / Pd/C / dioxane | ||
Multi-step reaction with 2 steps 1: fuming nitric acid / CCl4 / 3.5 h / 20 - 45 °C 2: 86 percent / hydrazine hydrate / 4 percent Pd/C / ethanol / 1.5 h / Heating |
Multi-step reaction with 2 steps 1: HNO3 / acetic acid 2: H2 / Pd/C | ||
Multi-step reaction with 2 steps 1: HNO3 (d = 1.42, 70percent) / acetic acid / 0.5 h 2: 1.0 g / hydrogen / Raney Ni/H20 slurry / dimethylformamide / 1.5 h / 2068.6 Torr | ||
Multi-step reaction with 2 steps 1: nitric acid; acetic acid 2: palladium on activated charcoal; hydrazine | ||
Multi-step reaction with 2 steps 1: nitric acid; acetic acid 2: hydrazine; platinum | ||
Multi-step reaction with 2 steps 1: acetic acid; nitric acid 2: palladium on activated charcoal | ||
Multi-step reaction with 2 steps 1: nitric acid / acetonitrile / 0.33 h / 70 °C 2: hydrazine hydrate / methanol / 1.75 h / 35 °C / Reflux | ||
Multi-step reaction with 2 steps 1: nitric acid; acetic acid / chloroform / 0 - 20 °C 2: palladium on activated charcoal; hydrazine hydrate / ethanol / 5 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99.5% | With nitric acid; In acetonitrile; | Benzo-15-crown-5 nitration was carried outby nitric acid, 58%, over boiling reaction mass in theacetonitrile media, using relevant method17.Nitric acid of various concentrations can beused in nitration reaction. In some cases, diluted nitric acid (which is poor nitration agent and quite strongoxidizing agent) is also used due to the constantpresence of nitrous acid that hinders nitration.Another drawback of diluted nitric acid, which limitsits use, is its ability to express nitrating effect only athigh temperatures, which are featured by prevailingside oxidation reaction. Concentrated nitric acidshows nitrating effect at lower temperatures and lesslikely to cause undesirable oxidation, which is why wecarried out a nitration of resulted <strong>[14098-44-3]benzo-15-crown-5</strong>with nitric acid, 56%, in the acetonitrile media. Theyield of target product was 99.5%, while the meltingpoint of resulted compound was 94-95 0C.Infrared spectrum (KBr, nu, cm-1): 497(weak), 538 (weak), 618 (weak), 654 (medium)(aromatic C-H), 723 (weak), 745 (medium) (NO2),787 (weak), 806 (medium), 868 (medium) (N-O), 913(weak), 934 (medium), 980 (medium), 1010(weak),1047 (medium), 1093 (strong) (C-N), 1138 (strong)(C-O-C), 1240 (strong) (NO2), 1276 (strong) (NO2),1335 (strong) (NO2), 1417 (strong), 1428 (strong),1448 (medium) (N=O), 1517 (strong) (CH2 + NO2),1587 (medium) (aromatic C-C), 2868 (medium)(C-H), 2904 (medium) (C-H), 2929 (medium) (C-H),3083 (medium) (aromatic C-H).1H N u c l e a r m a g n e t i c r e s o n a n c e(DMSO-d6, 300 MHz): 3.62 (broad singlet, 8H,CH2+CH2+CH2+CH2), 3.74-3.85 (multiplet, 4H,CH2+CH2), 4.13-4.24 (multiplet, 4H, CH2+CH2), 7.15(doublet, 1H, J=8.9, CH), 7.73 (doublet, 1H, J=2.7,CH), 7.89 (double doublet, 1H, J=8.9, J=2.7, CH).13C Nuclear magnetic resonance (DMSO-d6,75 MHz): 67.77, 68.84, 69.27, 69.71, 70.09, 70.16,70.30, 100.96, 105.53, 117.49, 139.35, 143.95,149.92. |
89% | With tert.-butylnitrite; In acetonitrile; at 20℃; for 24h; | 1 mmol of <strong>[14098-44-3]benzo-15-crown-5</strong> was added to the reaction flask, dissolved in 2 mL of acetonitrile, and 145 uL of t-butyl nitrite was added. The mixture was stirred at room temperature for 24 hours. After the reaction was completed, the organic solvent was removed by a rotary evaporator. Solvent, column chromatography gave the product nitro product, the reaction yield was 89% |
72% | With nitric acid; In acetonitrile; at 70℃; for 0.333333h; | A solution of 26.8 g(0.10 mol) of <strong>[14098-44-3]benzo-15-crown-5</strong> in 14 mL ofacetonitrile was heated to 70C, 12 mL (0.15 mol) of58% nitric acid was added dropwise, and the mixturewas stirred for 20 min, cooled to room temperature,and diluted with 120 mL of cold water. The lightyellow crystalline solid was filtered off, recrystallizedfrom propan-2-ol, and dried in air. Yield 72%, mp 95-96C, purity 97% (GC/MS). IR spectrum, nu, cm-1: 497w, 538 w, 618 w, 654 m, 723 w, 745 m, 787 w, 806 m,868 m, 913 w, 934 m, 980 m, 1010 w, 1047 m, 1093 s,1138 s, 1240 s, 1276 s, 1335 s, 1417 s, 1428 s, 1448 m,1517 s, 1587 m, 2868 m, 2904 m, 2929 m, 3083 m. 1HNMR spectrum, delta, ppm: 3.62 br.s (8H), 3.74-3.85 m(4H), 4.13-4.24 m (4H), 7.15 d (1H, J = 8.9), 7.73 d(1H, J = 2.7 Hz), 7.89 d (1H, J = 8.9 Hz). 13C NMRspectrum, deltaC, ppm: 70.09, 70.16, 70.30, 100.96,105.53, 117.49, 139.35, 143.95, 149.92. Found, %: C54.01; H 6.23 N 4.27. C14H19NO7. Calculated, %: C53.62; H 6.06; N 4.47. |
With nitric acid; acetic acid; at 10 - 20℃; | To a solution of <strong>[14098-44-3]benzo-15-crown-5</strong> (1.0 g, 3.7 mmol) in acetic acid (4.0 mL), nitric acid (69%, 4.0 mL) was added at 10 C slowly. The color turned to yellow. The mixture was stirred at rt until the starting material disappeared. Then, the mixture was cooled to 10 C. To the mixture, fuming nitric acid (4.0 mL) was added dropwise. The mixture was stirred at rt. The yellow color turned orange gradually. At this stage, mono nitro compound was converted to dinitro compound. The mixture was poured to ice water (40 mL), and the organic layer was extracted with chloroform. The yellow extracts was dried over anhydrous MgSO4, and concentrated under reduced pressure. The residue was recrystallized from ethyl acetate to give 4,5-dinitro<strong>[14098-44-3]benzo-15-crown-5</strong> (0.86 g, 66%) as yellow crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With trifluoroacetic acid; at 90℃; for 15h;Inert atmosphere; | The mixture of <strong>[14098-44-3]benzo-15-crown-5</strong> (2.016 g, 5.6 mmol), hexamethylene tetraamine (3.22 g, 22 mmol) in trifluoracetic acid (8 mL) was stirred in a 25 ml round bottomed flask at 90 C under nitrogen atmosphere for 15 hrs., cooled and then extracted in 25 ml benzene and dried using magnesium sulphate. Concentration of the benzene extract under vacuum gave a brown oil, which solidified on cooling as white crystalline solid to furnish desired compd. 1. M.P. 76-78 C, Yield, 1.75 g; 78%). |
75% | With trifluoroacetic acid; at 90℃; for 24h;Inert atmosphere; | A mixture of benzo-crown-5 (1a, 4.29 g, 16 mmol), hexamethylenetetramine (HMTA) (2.24 g, 16 mmol) and trifluoroacetic acid (TFA) (11.2 ml) was stirred at 90 C for 24 h under argon atmosphere. The resulting brown solution was poured into crushed ice and subsequently extracted with dichloromethane. The organic layer was washed with water, brine and dried (Na2SO4). Evaporation of the solvent yielded a brown mass which was purified by column chromatography on silica using CHCl3-MeOH (98:2) as eluant to afford pure 1b (3.56 g, 75%). 4'-Formyl<strong>[14098-44-3]benzo-15-crown-5</strong> (1b): white solid; mp 78-79 C; IR (CHCl3): upsilon 3017, 2929, 2873, 2733, 1685, 1596, 1586, 1509, 1453, 1437, 1273, 1215, 1136, 1051 cm- 1; 1H NMR (200 MHz, CDCl3): delta 3.75 (s, 8H), 3.89-3.95 (m, 4H), 4.16-4.22 (m, 4H), 6.93 (d, J = 8.1 Hz, 1H), 7.37 (d, J = 1.7 Hz, 1H), 7.43 (dd, J = 8.1, 1.7 Hz, 1H); 13C NMR (50 MHz, CDCl3): delta 68.6, 68.8, 69.0, 69.1, 70.1, 70.2, 71.0, 111.5, 112.1, 126.5, 130.1, 149.3, 154.5, 190.5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With sodium hydroxide; p-toluenesulfonyl chloride In 1,4-dioxane | |
61% | With sodium hydroxide; tetra-(n-butyl)ammonium iodide; p-toluenesulfonyl chloride In toluene at 70 - 75℃; for 13h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With PPA In acetic acid at 60℃; | |
70% | With PPA; methanesulfonic acid; phosphorus pentoxide In acetic acid | |
57% | In dichloromethane at 83℃; |
With PPA; acetic acid | ||
With PPA | ||
With PPA |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.097% | General procedure 88 g (0.8 mole) catechol and 1200 mln-butanol was plased into a 2-liter ask equippedwith a mechanical stirrer, thermometer, watercondenser and dropping funnel was placed. Afterdissolution of the catechol by stirring, aqueous NaOHsolution (67.2 g NaOH to 80 ml H2O) was added.Mixing duration was 30 to 40 minutes. After 156.6 ml(0.8 mole) tetraethyleneglycol dichloride wasdripped through dropping funnel at 17 ml/min rate.The mixture was reuxed for 7 hours (107 0C). Afterthat, the fltrate was acidifed with concentratedhydrochloric acid, fltered off and ushed with wateruntil neutral reaction was reached. Upper organiclayer was put into round-bottom ask, treated withactivated carbon and fltered off. Then the fltrate wasboiled out using rotary evaporator, accompaniedby complete solvent distillation. The residue wasextracted with hexane, followed by producing whitetransparent crystals of benzo-15-crown-5 | |
60% | A mixture of (30 mmol) of catechol, 50 ml of 1-butanol and (60 mmol) of sodium hydroxide dissolved in 10 ml of water was stirred for 5 min under nitrogen and treated with (30 mmol) of 1, 11-dichloro-3, 6, 9-trioxaundecane. The mixture was refluxed with good agitation for 30 h during which the temperature dropped from102 to 100 C. The mixture was acidified with concentrated hydrochloric acid, cooled to RT, filtered, and the resultant solids were washed with 30 ml of methanol.The filtrate and the washings were combined and evaporated to dryness in a rotary vacuum evaporator. The residue was recrystallized in n-heptane to obtained benzo15-crown-5 (yield = 60 %). | |
47% | With sodium hydroxide; In water; butan-1-ol; at 60 - 65℃; for 5h; | A solution of 67.2 g (1.68 mol)of sodium hydroxide in 80 mL of water was added to asolution of 88.0 g (0.80 mol) of catechol in 1200 mL ofbutan-1-ol heated to 60-65C. Tetraethylene glycoldichloride, 194.8 g (0.84 mol), was then added dropwise,and the mixture was heated for 5 h and filtered. Thefiltrate was acidified with 12 mL of concentratedaqueous HCl, and the organic phase was separated,washed with water until neutral reaction, and evaporatedto dryness at 48-58C (30-40). The residue wasextracted with hot hexane, the extract was cooled, andthe precipitate was filtered off. Yield 47%, colorlesstransparent crystals, mp 78-79C, purity 98% (GC/MS). IR spectrum, nu, cm-1: 468 w, 514 w, 538 w, 602w, 740 s, 779 w, 851 m, 906 w, 938 s, 980 w, 1042 m,1051 s, 1076 m, 1094 m, 1121 s, 1130 s, 1226 s, 1261s, 1269 m, 1335 m, 1345 m, 1362 w, 1412 w, 1455 m,1509 s, 1593 m, 2863 s, 2920 s, 2940 s, 3009 w, 3036w, 3060 w. 1H NMR spectrum, delta, ppm: 3.62 br.s (8H),3.73-3.81 m (4H), 4.00-4.09 m (4H), 6.85-6.99 m(4H). 13C NMR spectrum, deltaC, ppm: 68.42, 68.87, 69.79,70.42, 113.92, 121.04, 148.63. Found, %: C 62.79; H7.43. C14H22O5. Calculated, %: C 62.61; H 7.62. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With sodium hydroxide; tetra-(n-butyl)ammonium iodide In toluene for 16h; Heating; | |
52% | Stage #1: benzene-1,2-diol With sodium hydroxide; tetra-(n-butyl)ammonium iodide In water; toluene at 50 - 60℃; for 0.5h; Stage #2: tetraethylene glycol di(p-toluenesulfonate) In water; toluene for 16h; Reflux; | |
40% | With sodium hydroxide In tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With methanesulfonic acid; phosphorus pentoxide; at 20℃; for 6h; | General procedure: A modification of the previously reported procedure23 was used. Commercially available Eaton's reagent (ca. 8 ml that corresponds to 6.28 mmol of phosphorus(V) oxide) and acetic acid (0.20 ml, 3.45 mmol) were mixed at room temperature. Then naphtho-15-crown-5 ether (1 g, 3.14 mmol) was added. The reaction mixture was stirred at room temperature for ca. 6 h and then poured into water. The suspension was extracted with dichloromethane and the combined organic phases were washed with water. Removal of the dried (MgSO4) solvent gave a dark brown oil, which upon repeated extractions with hot heptane, afforded the product as an off-white solid (1.02 g, 90%), mp 126-129 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.1% | With tetramethyl ammoniumhydroxide In water; dimethyl sulfoxide at 25℃; | |
90.1 % Spectr. | With tetramethyl ammoniumhydroxide In water; dimethyl sulfoxide at 25℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane at 25℃; ΔH(standard); other temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With PPA at 70℃; for 5h; | |
95% | With PPA at 60℃; for 5h; | |
94% | With sulfuric acid In chloroform Heating; |
44% | With phosphoric acid at 80℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium 1) Et2O, THF, hexane, -60 deg C, 2.0 h; 2) DMF, Et2O, THF, hexane, -60 deg C, 4.0 h; Yield given. Multistep reaction. Yields of byproduct given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 60% 2: 5% | With potassium nitrate at 40℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | Stage #1: N-methyl-N-phenylformamide With trichlorophosphate In neat (no solvent) for 0.25h; Stage #2: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin In neat (no solvent) at 75℃; for 3h; | |
40% | With trichlorophosphate | |
26% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27% | With polyphosphoric acid; at 70 - 80℃;Green chemistry; | Polyphosphoric acid (165 gm) was charged into a 500 ml flask and stirred at 70 Cin an oil bath for 20 min. Benzo-15-crown-5 (20 mmol) and 6-bromohexanoic acid(20 mmol) was successively added to the flask. The mixture was maintained at 80 C for 3-5 h, after which it was poured into ice water and stirred well until hydrolyze of the polyphosphoric acid. The reaction product in aqueous layer was further extracted with chloroform for three times. The combined chloroform layers were washed with saturated Na2CO3 and NaCl solution successively after which chloroform was evaporated on rotary evaporator. A yellow product was obtainedand finally it was recrystallized from diethyl ether (yield = 27 %). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With sulfuric acid; iodine; periodic acid In water; acetic acid at 70℃; for 16h; | |
64% | With N-iodo-succinimide In water at 20℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With sodium hydroxide; hexamethylenetetramine at 100℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 51 percent / bromine / iodine / acetic acid 2: 31 percent / dimethylformamide / 5 h / Heating | ||
Multi-step reaction with 2 steps 1: 70 percent / bromine / acetic acid / 28 h / Ambient temperature 2: 66 percent / dimethylformamide / 160 - 170 °C / Heating | ||
Multi-step reaction with 2 steps 1: N-Bromosuccinimide / chloroform / 4 h / Reflux 2: tris-(dibenzylideneacetone)dipalladium(0); 1,1'-bis-(diphenylphosphino)ferrocene; 1,3-dimethylamylamine / 2.5 h / 120 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 51 percent / bromine / iodine / acetic acid 2: 31 percent / dimethylformamide / 5 h / Heating 3: 38 percent / ammonia, 2-(dimethylamino)ethanol / 17 h / Heating | ||
Multi-step reaction with 3 steps 1: 70 percent / bromine / acetic acid / 28 h / Ambient temperature 2: 66 percent / dimethylformamide / 160 - 170 °C / Heating 3: 32.16 percent / hydroquinone / 16 h / 180 °C / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 18 percent / KOH 2: 90.1 percent Spectr. / Me4NOH / dimethylsulfoxide; H2O / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With trifluorormethanesulfonic acid; In chloroform; at 25℃; | General procedure: The carbonyl substrate (0.1 g) is dissolved in 1-2 mL of anhydrous CHCl3 and 2.0 equiv of a benzocrown ether is added to the solution. To this mixture, CF3SO3H (8.0 equiv; H2SO4 may be used in some cases) is added dropwise with stirring. The reaction is stirred at room temperature for at least 2 h, after which, the mixture is poured over several grams of ice. The resulting solution is extracted three times with CHCl3. The organic phase is subsequently washed three times with water and dried over MgSO4 solution. Removal of the solvent provides the product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With trifluorormethanesulfonic acid; In chloroform; at 25℃; | General procedure: The carbonyl substrate (0.1 g) is dissolved in 1-2 mL of anhydrous CHCl3 and 2.0 equiv of a benzocrown ether is added to the solution. To this mixture, CF3SO3H (8.0 equiv; H2SO4 may be used in some cases) is added dropwise with stirring. The reaction is stirred at room temperature for at least 2 h, after which, the mixture is poured over several grams of ice. The resulting solution is extracted three times with CHCl3. The organic phase is subsequently washed three times with water and dried over MgSO4 solution. Removal of the solvent provides the product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With sulfuric acid; In chloroform; at 25℃; | General procedure: The carbonyl substrate (0.1 g) is dissolved in 1-2 mL of anhydrous CHCl3 and 2.0 equiv of a benzocrown ether is added to the solution. To this mixture, CF3SO3H (8.0 equiv; H2SO4 may be used in some cases) is added dropwise with stirring. The reaction is stirred at room temperature for at least 2 h, after which, the mixture is poured over several grams of ice. The resulting solution is extracted three times with CHCl3. The organic phase is subsequently washed three times with water and dried over MgSO4 solution. Removal of the solvent provides the product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With polyphosphoric acid; at 80 - 85℃; for 0.5h; | General procedure: 4.2.1. Method A. molecular clip 2 was obtained in 50% yield as described6b Method B. A mixture of bisether 8 (1 g, 2.65 mmol) and corresponding benzocrown ether (5.42 mmol) in PPA (30 g) was stirred vigorously at 80-85 for 30 min. A deep purple color was formed in 5 min. To the cooled reaction mixture was added water (150 mL) and product was extracted with CHCl3 (3×50 mL). The organic layer was washed with water until neutral (?3×50 mL) and subjected to azeotropic drying. The solvent was removed at reduced pressure and the residue was dissolved in a mixture of CHCl3/MeOH (50:1, 100 mL) and filtered through SiO2 (~30 mL). The solvent was removed at reduced pressure and the crude product was purified as described below. Method C. The procedure is similar to Method B, with exception that tetraol 9 (1.1 g, 2.65 mmol) was used instead bisether 8. Method D. A suspension of NaH (0.288 g, 12 mmol) in DMSO (26 mL) was heated with stirring at 70 for 30 min. The resulting mixture was cooled to room temperature and a solution of 11 (0.78 g, 2.65 mmol) in DMSO (40 mL) was added. Stirring was continued for 20 min and then solution of 10 (5.92 g, 5.83 mmol) in DMSO (40 mL) was added dropwise over 5 min and the resulting mixture was stirred at room temperature for 24 h. The mixture was poured into ice water (400 mL) and acidified with HCl to pH~2. The resulting solid was filtered off, washed with water (3×50 mL). The crude product was purified as described below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With polyphosphoric acid at 80 - 85℃; for 0.5h; | 4.2. General procedure for the synthesis of molecular clips 1-5 General procedure: 4.2.1. Method A. molecular clip 2 was obtained in 50% yield as described6b Method B. A mixture of bisether 8 (1 g, 2.65 mmol) and corresponding benzocrown ether (5.42 mmol) in PPA (30 g) was stirred vigorously at 80-85° for 30 min. A deep purple color was formed in 5 min. To the cooled reaction mixture was added water (150 mL) and product was extracted with CHCl3 (3×50 mL). The organic layer was washed with water until neutral (∼3×50 mL) and subjected to azeotropic drying. The solvent was removed at reduced pressure and the residue was dissolved in a mixture of CHCl3/MeOH (50:1, 100 mL) and filtered through SiO2 (~30 mL). The solvent was removed at reduced pressure and the crude product was purified as described below. Method C. The procedure is similar to Method B, with exception that tetraol 9 (1.1 g, 2.65 mmol) was used instead bisether 8. Method D. A suspension of NaH (0.288 g, 12 mmol) in DMSO (26 mL) was heated with stirring at 70° for 30 min. The resulting mixture was cooled to room temperature and a solution of 11 (0.78 g, 2.65 mmol) in DMSO (40 mL) was added. Stirring was continued for 20 min and then solution of 10 (5.92 g, 5.83 mmol) in DMSO (40 mL) was added dropwise over 5 min and the resulting mixture was stirred at room temperature for 24 h. The mixture was poured into ice water (400 mL) and acidified with HCl to pH~2. The resulting solid was filtered off, washed with water (3×50 mL). The crude product was purified as described below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | In tetrahydrofuran; at 60℃; for 3h;Inert atmosphere; | General procedure: A solution of [1]BF4 (39mg, 0.1mmol) or [1]PF6 (45mg, 0.1mmol) and arene (0.5ml, excess) in THF (3ml) was heated for 3h at 60C. The solvent was evaporated and the residue was washed several times with Et2O. The solid was dissolved in CH2Cl2 and filtered through a short alumina column (1×5cm) in acetone/CH2Cl2 (1:1). The resulting solution was evaporated and the residue was reprecipitated from CH2Cl2 by Et2O to give white crystalline products. The occasional presence of solvate molecules of CH2Cl2 in crystals was confirmed by 1H NMR. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With water; sodium fluoride; In acetonitrile; at 20℃; for 24h; | General procedure: A solution of 0.2mmol of sodium salt in 3ml acetonitrile was added dropwise to a 0.2mmol solution of <strong>[14098-44-3]benzo-15-crown-5</strong> in 4ml acetonitrile and stirred for 24h at room temperature. The resulting solution was filtered and left to dry. The solid was extracted with nitromethane to remove unreacted salt, filtered and dried. The excess crown ether was separated from the complex by dichloroethane:petroleum ether mixture (1:0.1ml). The purity of the complex was checked with TLC (10 parts acetonitrile:1 part acetic acid). The product was again vacuum dried and stored in a vacuum desiccator. The yellow product was recrystallized from acetonitrile. 2.1.1.1 Complex of sodium fluoride with I, [Na(<strong>[14098-44-3]benzo-15-crown-5</strong>)OH2]F- Mol. Formula C14H22O6NaF, Yield: 69%, M.pt. 78C, 1H NMR/ppm: (400MHz, CDCl3): 6.94-6.36 (d, J=2Hz, 4 H), 4.19 (t, J=4.4Hz, J=4.4Hz, 4 H), 3.96 (t, J=4.8Hz, J=4.0Hz, 4 H), 3.81 (s, 4 H); 13C NMR/ppm (100MHz, CDCl3): 148.61 (PhC), 121.57 (PhC), 114.51 (PhC), 113.85 (PhC), 70.81 (CH2), 70.26 (CH2), 69.21 (CH2), 68.52 (CH2); ESI m/z: [L+Na]+: 291, calculated 291; IR maxcm-1: 3441(m), 3058 (w), 2923 (s), 2857 (m), 1628 (sh), 1588 (s), 1257 (m), 1217 (m), 1121(m), 1036 (m), 937(m), 849 (w), 749 (w), 672 (w), 606 (w), 506 (w), 465(w), 421(w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With water; sodium chloride; In acetonitrile; at 20℃; for 24h; | General procedure: A solution of 0.2mmol of sodium salt in 3ml acetonitrile was added dropwise to a 0.2mmol solution of <strong>[14098-44-3]benzo-15-crown-5</strong> in 4ml acetonitrile and stirred for 24h at room temperature. The resulting solution was filtered and left to dry. The solid was extracted with nitromethane to remove unreacted salt, filtered and dried. The excess crown ether was separated from the complex by dichloroethane:petroleum ether mixture (1:0.1ml). The purity of the complex was checked with TLC (10 parts acetonitrile:1 part acetic acid). The product was again vacuum dried and stored in a vacuum desiccator. The yellow product was recrystallized from acetonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With water; sodium bromide; In acetonitrile; at 20℃; for 24h; | General procedure: A solution of 0.2mmol of sodium salt in 3ml acetonitrile was added dropwise to a 0.2mmol solution of <strong>[14098-44-3]benzo-15-crown-5</strong> in 4ml acetonitrile and stirred for 24h at room temperature. The resulting solution was filtered and left to dry. The solid was extracted with nitromethane to remove unreacted salt, filtered and dried. The excess crown ether was separated from the complex by dichloroethane:petroleum ether mixture (1:0.1ml). The purity of the complex was checked with TLC (10 parts acetonitrile:1 part acetic acid). The product was again vacuum dried and stored in a vacuum desiccator. The yellow product was recrystallized from acetonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With water; sodium iodide; In acetonitrile; at 20℃; for 24h; | General procedure: A solution of 0.2mmol of sodium salt in 3ml acetonitrile was added dropwise to a 0.2mmol solution of <strong>[14098-44-3]benzo-15-crown-5</strong> in 4ml acetonitrile and stirred for 24h at room temperature. The resulting solution was filtered and left to dry. The solid was extracted with nitromethane to remove unreacted salt, filtered and dried. The excess crown ether was separated from the complex by dichloroethane:petroleum ether mixture (1:0.1ml). The purity of the complex was checked with TLC (10 parts acetonitrile:1 part acetic acid). The product was again vacuum dried and stored in a vacuum desiccator. The yellow product was recrystallized from acetonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium tetrafluoroborate In ethanol for 48 - 72h; | General procedure: The complexes were synthesized by separately dissolving the appropriate salt and the crown ether in ethanol followed by mixing the resulting solutions in an equimolar ratio. The reaction mixture was allowed to stand for 2-3 days in air. The precipitate was filtered off and washed with cold ethanol and diethyl ether (for the iodide, only freshly distilled ether should be used). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium nitrate In ethanol for 48 - 72h; | General procedure: The complexes were synthesized by separately dissolving the appropriate salt and the crown ether in ethanol followed by mixing the resulting solutions in an equimolar ratio. The reaction mixture was allowed to stand for 2-3 days in air. The precipitate was filtered off and washed with cold ethanol and diethyl ether (for the iodide, only freshly distilled ether should be used). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium chloride In ethanol for 48 - 72h; | General procedure: The complexes were synthesized by separately dissolving the appropriate salt and the crown ether in ethanol followed by mixing the resulting solutions in an equimolar ratio. The reaction mixture was allowed to stand for 2-3 days in air. The precipitate was filtered off and washed with cold ethanol and diethyl ether (for the iodide, only freshly distilled ether should be used). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium iodide In ethanol for 48 - 72h; | General procedure: The complexes were synthesized by separately dissolving the appropriate salt and the crown ether in ethanol followed by mixing the resulting solutions in an equimolar ratio. The reaction mixture was allowed to stand for 2-3 days in air. The precipitate was filtered off and washed with cold ethanol and diethyl ether (for the iodide, only freshly distilled ether should be used). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium perchlorate In ethanol for 48 - 72h; | General procedure: The complexes were synthesized by separately dissolving the appropriate salt and the crown ether in ethanol followed by mixing the resulting solutions in an equimolar ratio. The reaction mixture was allowed to stand for 2-3 days in air. The precipitate was filtered off and washed with cold ethanol and diethyl ether (for the iodide, only freshly distilled ether should be used). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water In ethanol at 20℃; | For the preparation of complexes, B15C5 and LiNCS were dissolved in ethanol, and the solutions were mixed in equimolar amounts and kept at room temperature until a precipitate formed. The crystalline precipitate was collected on a filter and washed with cold ethanol and diethyl ether. The isolated compoundhad the composition: LiB15C5NCS (I). The mother liquor was kept for some more timeuntil the next portion of precipitate formed; this was collected on a filter, washed with diethyl ether, anddried. The isolated compound had the composition: LiB15C5H2ONCS (II).The crystals of I were obtained by recrystallization from a chloroform-benzene mixture |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With potassium fluoride; In acetonitrile; for 24h; | General procedure: Solutions of <strong>[14098-44-3]benzo-15-crown-5</strong> and potassium halide in acetonitrile were mixed in 1:10M ratio and the solution was stirred for 24 h. The solution was filtered and the solvent was evaporated. The solid was extracted with minimum amount of nitromethane. Purity was checked with TLC. In case of a mixture, the product was again washed with 1 ml:10 ml pet ether - 1,2-dichloroethane solvent mixture. The product was dried and kept in a vacuum desiccator over fused calcium chloride. The melting point was taken for each complex. 1. (Benzo-15-crown-5)2.KF: Mol. Formula C28H40O10KF, Yield: 70%,M.pt. 80 C, CHN %: calculated C:56.56, H:6.73, N:0 experimental:C:56.12, H:6.91, N:0; 1H 1H NMR: deltaH (400 MHz, CDCl3): 6.91-6.85(comp, J=4.8 Hz, 0.8 Hz, 4 Hz, 4H), 4.12 (t, J=4 Hz, J=4.8 Hz,4H), 3.90 (t, J=4.4 Hz, J=4.4 Hz, 4H), 3.75 (dt, J=2.8 Hz,J=2.4 Hz, J=2.8 Hz, J=2.8 Hz, 4H); 13C NMR: deltaC (100 MHz,CDCl3): 149.8, 121.51, 114.20, 70.89, 70.36, 69.49, 68.89; ESI m/z:[L+K]+: 307; [2L+K]+: 575; IR max/cm-1: 3703, 3442, 3102,3012, 2923, 2855, 1651, 1589, 1457, 1263, 1221, 1151, 1114, 1023, 926, 870, 764, 726, 673, 530, 506, 466, 421. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With potassium chloride; In acetonitrile; for 24h; | General procedure: Solutions of <strong>[14098-44-3]benzo-15-crown-5</strong> and potassium halide in acetonitrile were mixed in 1:10M ratio and the solution was stirred for 24 h. The solution was filtered and the solvent was evaporated. The solid was extracted with minimum amount of nitromethane. Purity was checked with TLC. In case of a mixture, the product was again washed with 1 ml:10 ml pet ether - 1,2-dichloroethane solvent mixture. The product was dried and kept in a vacuum desiccator over fused calcium chloride. The melting point was taken for each complex. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With potassium bromide; In acetonitrile; for 24h; | General procedure: Solutions of <strong>[14098-44-3]benzo-15-crown-5</strong> and potassium halide in acetonitrile were mixed in 1:10M ratio and the solution was stirred for 24 h. The solution was filtered and the solvent was evaporated. The solid was extracted with minimum amount of nitromethane. Purity was checked with TLC. In case of a mixture, the product was again washed with 1 ml:10 ml pet ether - 1,2-dichloroethane solvent mixture. The product was dried and kept in a vacuum desiccator over fused calcium chloride. The melting point was taken for each complex. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With potassium iodide; In acetonitrile; for 24h; | General procedure: Solutions of <strong>[14098-44-3]benzo-15-crown-5</strong> and potassium halide in acetonitrile were mixed in 1:10M ratio and the solution was stirred for 24 h. The solution was filtered and the solvent was evaporated. The solid was extracted with minimum amount of nitromethane. Purity was checked with TLC. In case of a mixture, the product was again washed with 1 ml:10 ml pet ether - 1,2-dichloroethane solvent mixture. The product was dried and kept in a vacuum desiccator over fused calcium chloride. The melting point was taken for each complex. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With barium sulfate; acetic anhydride; acetic acid; In acetonitrile; at 85℃; for 12h; | 1.34 g (5 mmol) of crown ether compound A2, 7.59 g (15 mmol) of compound B2, 11.6 g (28 mmol) of barium sulfate tetrahydrate, 30 mL of acetonitrile, 6 mL of acetic acid, 6 mL of acetic anhydride were added to the reaction flask.The reaction was carried out at 85 C for 12 h.After cooling to room temperature, filtration, adding water and washing with diethyl ether, the organic layer was dried. Purified by column chromatography with acetone petroleum ether (1:4).2.06 g of product C4 were obtained in a yield of 60%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With barium sulfate; acetic anhydride; acetic acid; In acetonitrile; at 85℃; for 12h; | 1.34 g (5 mmol) of crown ether compound A2, 6.09 g (15 mmol) of compound B1, 11.6 g (28 mmol) of barium sulfate tetrahydrate, 30 mL of acetonitrile, 6 mL of acetic acid, 6 mL of acetic anhydride were added to the reaction flask.The reaction was carried out at 85 C for 12 h.After cooling to room temperature, it was filtered, and water was added and washed with diethyl ether. The organic layer was dried and purified with acetone petroleum ether (1:4) column chromatography.1.64 g of product C3 were obtained in a yield of 56%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With trifluorormethanesulfonic acid In dichloromethane at 20℃; for 1h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76.84 % | Stage #1: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin; bis(trifluoromethane)sulfonimide lithium In chloroform Heating; Stage #2: With water | 3.3. Synthesis General procedure: Three complexes were synthesized: [Li(B15C5)(H2O)(NTf2)] (I), [Li(B15C5)1.5(H2O)](NTf2)(II), and [Li(B15C5)2(H2O)](NTf2) (III).A total of 1 g B15C5 wasmixed with weighted portionsof anhydrous LiNTf2 salt (1.07 g; 0.71 g; 0.53 g) corresponding to different molar ratios (1, 1.5,2 ), then the mixture was dissolved in 50 mL of boiling CHCl3. The resulting solution wasslowly evaporated in open air until a crystalline mass was formed. This crystalline mass wasseparated from the mother liquor via filtration. After air drying, the mass of formed crystalswas determined, the yield was calculated, and elemental analysis was performed. Elementalanalysis was performed on a C, H, N, S-analyzer EUROVECTOR EURO EA 3000 (CarloErba Strumentazione). The results of the synthesis are presented in Table S1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47.3 % | Stage #1: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin; bis(trifluoromethane)sulfonimide lithium In chloroform Heating; Stage #2: With water | 3.3. Synthesis General procedure: Three complexes were synthesized: [Li(B15C5)(H2O)(NTf2)] (I), [Li(B15C5)1.5(H2O)](NTf2)(II), and [Li(B15C5)2(H2O)](NTf2) (III).A total of 1 g B15C5 wasmixed with weighted portionsof anhydrous LiNTf2 salt (1.07 g; 0.71 g; 0.53 g) corresponding to different molar ratios (1, 1.5,2 ), then the mixture was dissolved in 50 mL of boiling CHCl3. The resulting solution wasslowly evaporated in open air until a crystalline mass was formed. This crystalline mass wasseparated from the mother liquor via filtration. After air drying, the mass of formed crystalswas determined, the yield was calculated, and elemental analysis was performed. Elementalanalysis was performed on a C, H, N, S-analyzer EUROVECTOR EURO EA 3000 (CarloErba Strumentazione). The results of the synthesis are presented in Table S1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51.49 % | Stage #1: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin; bis(trifluoromethane)sulfonimide lithium In chloroform Heating; Stage #2: With water | 3.3. Synthesis General procedure: Three complexes were synthesized: [Li(B15C5)(H2O)(NTf2)] (I), [Li(B15C5)1.5(H2O)](NTf2)(II), and [Li(B15C5)2(H2O)](NTf2) (III).A total of 1 g B15C5 wasmixed with weighted portionsof anhydrous LiNTf2 salt (1.07 g; 0.71 g; 0.53 g) corresponding to different molar ratios (1, 1.5,2 ), then the mixture was dissolved in 50 mL of boiling CHCl3. The resulting solution wasslowly evaporated in open air until a crystalline mass was formed. This crystalline mass wasseparated from the mother liquor via filtration. After air drying, the mass of formed crystalswas determined, the yield was calculated, and elemental analysis was performed. Elementalanalysis was performed on a C, H, N, S-analyzer EUROVECTOR EURO EA 3000 (CarloErba Strumentazione). The results of the synthesis are presented in Table S1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21 % | With polyphosphoric acid at 75℃; | 2.2. Synthesis of CE-FILs 1-3 General procedure: The CE-FILs 1-3 were prepared in three steps including Friedel-Crafts acylation, quaternarization and anion exchange [24]. 100 gof PPA was added to a 250 mL three-necked flask as a solvent, thenstirred and refluxed in an oil bath at 60 C for 10 min, followed bythe addition of B12C4 (0.68 g, 3.00 mmol), 6-bromohexanoic acid(0.60 g, 3.09 mmol) for Intermediate 1 (bromohexanoyl benzo-12-crown-4) or B15C5 (0.54 g, 2.00 mmol), bromoacetic acid (0.29 g, 2.06 mmol) for Intermediate 2 (bromoacetyl benzo-15-crown-5) or B15C5 (0.54 g, 2.00 mmol), 6-bromohexanoic acid(0.40 g, 2.06 mmol) for Intermediate 3 (bromohexanoyl benzo-15-crown-5). The mixture was stirred and refluxed at 75 C for10 h. 100-200 mL of distilled water was slowly added dropwiseto the mixture in the ice bath and continuously stirred until thePPA was completely dissolved. The mixture was extracted withCHCl3 (30 mL 3), and then was subsequently washed with saturatedsodium carbonate solution (30 mL 3) and saturated sodiumchloride solution (30 mL 3). The ‘‘30 mL n” means that themixture was extracted or washed n times and each time with30 mL of pristine solvent or washing solution. After filtration, theextractants were dried over Na2SO4 and evaporated in vacuum toobtain Intermediate 1 (0.49 g, 41%) or Intermediate 2 (0.16 g,21%) or Intermediate 3 (0.18 g, 20%). |
Tags: 14098-44-3 synthesis path| 14098-44-3 SDS| 14098-44-3 COA| 14098-44-3 purity| 14098-44-3 application| 14098-44-3 NMR| 14098-44-3 COA| 14098-44-3 structure
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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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