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CAS No. : | 502-44-3 | MDL No. : | MFCD00003267 |
Formula : | C6H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PAPBSGBWRJIAAV-UHFFFAOYSA-N |
M.W : | 114.14 | Pubchem ID : | 10401 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 30.13 |
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) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 0.01 |
Log Po/w (WLOGP) : | 1.1 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 1.87 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.55 |
Solubility : | 31.9 mg/ml ; 0.279 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.11 |
Solubility : | 87.8 mg/ml ; 0.769 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.12 |
Solubility : | 8.68 mg/ml ; 0.076 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
92% | With sulfuric acid; hydrogen bromide In water for 12 h; Inert atmosphere; Reflux | General procedure: Typical procedure: Under a dry argon atmosphere, 48percent HBr aqueous solution (41.0mL, 360mmol) and conc. sulfuric acid (9.6mL) were added dropwise to γ-butyrolactone (3a) (6.10g, 70.9mmol), and the resulting mixture was left undisturbed at room temperature for 2h. Then, after refluxing for 12h, the reaction mixture was cooled to room temperature. To this reaction mixture, 192mL of water was added, and the crude product was extracted with diethyl ether. The combined organic layer was washed with brine, dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography eluted with a mixed solvent of ethyl acetate/hexane (1/2v/v). The fraction with an Rf value of 0.44 was collected and dried under reduced pressure to afford 4-bromobutanoic acid (4a) as yellow oil (7.638g, 65percent) |
82% | at 20℃; for 7 h; Reflux | General procedure: 4-Butyrolactone (1) (48.2 g, 0.56 mol, 1 equiv) was dissolved in a mixture of 48percent HBr solution (317 mL, 2.8 mol, 5 equiv) and conc H2SO4 (76 mL, 1.4 mol, 2.5 equiv) and left at room temperature for 2 h. The mixture was refluxed for 5 h, cooled to room temperature and poured to 1.5 L distilled water. The mixture was extracted with diethyl ether, washed with brine, dried over Na2SO4 and concentrated. Distillation of the crude product under reduced pressure (7 mbar) gave 57.0 g (61percent) of colourless oil |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With sulfuric acid; In water; for 0.333333h;pH 6; | Concentrated aqueous sulfuric acid (adjusting to pH 6 using pH paper) was dropwise added to a solution of ε-caprolactone 2 (5.54 mL, 50 mmol) in MeOH (50 mL). The mixture was stirred for 20 min. The mixture was subsequently diluted with anhydrous diethyl ether (25 mL) and washed with distilled water (equal volume to organic layer). The aqueous layer was extracted with diethyl ether (equal volume to organic layer) at least 3 times. The combined organic layers were dried over anhydrous Na2SO4, filtered, and concentrated. The residue was purified by column chromatography (12% acetone/CH2Cl2) on silica gel to give 3 (7.23 g, 99%). |
88% | With sulfuric acid; for 2h; | ε-Caprolactone (30 g, 0.2631 mol) was dissolved in dry methanol (150 mL), treated with 10 drops of conc.H2SO4, and the reaction mixture was stirred for 2 h. After completion of reaction, the reaction mixture was poured into water (500 mL) and extracted with chloroform (2 × 250 mL). The combined organic layer was washed with brine solution, dried over Na2SO4 and concentrated under vacuum to yield methyl 6-hydroxyhexanoate (32 g, 88%). 1H NMR (CDCl3, 400 MHz): δ 3.72 (3H, s, OCH3), 3.53 (2H, t, J = 7.2 Hz, H-6), 2.26 (2H, t, J = 7.6 Hz, H-2), 1.71-1.66 (2H, m, H-3), 1.54-1.49 (2H, m, H-5), 1.28-1.22 (2H, m, H-4); 13C NMR (CDCl3,100 MHz): δ 171.4 (C-1), 64.1 (C-6), 52.3 (OCH3), 33.6 (C-2), 32.4 (C-5), 25.3 (C-4), 25.1 (C-3). |
81% | With sulfuric acid; at 20℃; for 0.5h; | Concentrated sulfuric acid (1 mL) was added to a solution of ε-caprolactone (10.00 g, 87.61 mmol) in CH3OH (30 mL) and the mixture was stirred at room temperature for 30 min. The mixture was diluted with Et2O (100 mL), and the organic phase was washed with sat. NaHCO3 (2 x 50 mL) and H2O (50 mL). The combined organic extracts were dried (MgSO4) and evaporated to give compound 3 as a colorless oil (10.37 g, 81%); 1H NMR (CDCl3, 300 MHz) δ 3.63 (s, 3H, OCH3), 3.60 (t, J = 6.5 Hz, 2H, CH2-6), 2.29 (t, J = 7.4 Hz, 2H, CH2-2), 1.67-1.50 (m, 4H, 2 x CH2), 1.41-1.30 (m, 2H, CH2); 13C NMR (CDCl3, 75 MHz) δ 172.0 (C=O), 62.5 (HOCH2), 51.5 (OCH3), 34.0, 32.3, 25.3, 24.6 (all CH2) [1]. |
78% | With sulfuric acid; at 20℃; for 0.666667h;Inert atmosphere; | Step 1. ε-Caprolacton (19.5 g, 171 mmol) was dissolved in 200 of methanol and 11 drops of concentrated H2SO4were added from a Pasteur pipette. The mixture was stirred for 40 min at room temperature and 200 mL water were added. The reaction mixture was extracted with CH2Cl2 (3 × 50 mL). The organic phases were combined, dried with MgSO4, and concentrated in vacuo. The product, methyl-ε-hydroxyhexanoate, was isolated in 78% (19.5 g) yield after distillation (b.p. 67.5-68.5 C at 50 Pa; 0.38 mm Hg). |
78% | With hydrogenchloride; at 70℃; for 12h; | A mixture of oxepan-2-one (100 g, 876 mmol) in HC1 in MeOH (1000 mL) was stirred at 70 C for 12 h. The reaction mixture as adjusted to pH 8 by addition of aq. NaHCCb, and then it was extracted into EtOAc (3 X 1000 mL). The combined organic layers were washed with brine (50 mL), dried over anhydrous Na2SC>4, filtered, and concentrated in vacuo to provide 100 g (685 mmol, 78% yield) of the crude product as colorless oil, which did not require further purification. 'H NMR (400 MHz, CDCb) d 3.65 (m, 5H), 2.33 (t, J = 7.6 Hz, 2H), 1.69 - 1.57 (m, 4H), 1.41 (m, 3H) ppm. |
64% | sulfuric acid; In water; at 20℃; for 48h; | ε-Caprolactone (12.50 g, 109.51 mM) was dissolved in methanol (125 ml), and a sulfuric acid solution (1 ml, 0.01 mM) was slowly added thereto.The resulting mixture was stirred at room temperature for 2 days. After the completion of reaction, methanol was removed under reduced pressure, and then ice water was poured into the residue. The resulting mixture was extracted with ethyl ether. The organic layer was separated, washed with an aqueous saturated sodium bicarbonate solution and brine in order and concentrated under reduced pressure. The residue thus obtained was subjected to a silica gel column chromatography (eluent: ethyl acetate/n- hexane= 1/2) to obtain 10.18 g of the title compound (yield 64%).1H-NMR (200 MHz, CDCl3) δ 1.23 (m, 2H, CH2), 1.33-1.42 (m, 4H, CH2CH2), 1.44-1.74 (t, 4H, CH2CH2), 3.66 (s, 3H, OCH3). |
64% | sulfuric acid; at 20℃; for 48h; | ε-Caprolactone (12.50 g, 109.51 mM) was dissolved in methanol (125 ml), a sulfuric acid solution (1 ml, 0.01 mM) was slowly added thereto, and the mixture was stirred at room temperature for 2 days. After the o completion of the reaction, methanol was removed under a reduced pressure and ice water was poured thereinto. The resulting mixture was extracted with ethyl ether and the isolated organic layer was washed with saturated sodium bicarbonate and salt water in order. The resulting residue was subjected to column chromatography (ethyl acetic acid/n-hexane= 1/2) to 5 obtain 10.18 g of the title compound (yield: 64%).1H NMR (200 MHz, CDCl3) δ 1.23 (m, 2H, CH2), 1.33-1.42 (m, 4H, CH2CH2), 1.44-1.74 (t, 4H, CH2CH2), 3.66 (s, 3H, OCH3) |
With sulfuric acid;Heating / reflux; | A solution of ε-caprolactone (11.4 g, 0.100 mol), MeOH (300 ML) and concentrated H2SO4 (5 ML) was refluxed overnight.The resulting mixture was cooled to room temperature and concentrated.Water was added to the residue and the PH was adjusted to 7 with solid NaHCO3.The aqueous layer was extracted with ether.The combined organic layers were washed with water, dried and concentrated to give 6-hydroxy-hexanoic acid methyl ester as a colorless oil, which was used in the next step without further purification. The foregoing crude product was dissolved in CH2Cl2 (300 mL). Sodium acetate (2.6 g, 32 mmol) and PCC (32.7 g, 50 mmol) was added. After being stirred at room temperature for 2 h, ether (2000 mL) was added, the reaction mixture was filtered through Florisil, and the filtrate was concentrated. The residue was distilled at reduced pressure (80-84 C. at 0.2 mmHg) to give 6-oxo-hexanoic acid methyl ester (8.58 g, 60%) as a colorless oil: 1H NMR (300 MHz, CDCl3) ? 9.72 (1H, t, J=1.5 Hz), 3.62 (3H, s), 2.43 (2H, m), 2.29 (2H, m), 1.62 (4H, m); 13C NMR (75 MHz, CDCl3) ? 201.99, 173.64, 51.73, 43.66, 33.88, 24.53, 21.69. | |
6.2 g | With sulfuric acid; at 20℃; for 2h; | To a solution of ε-Caprolactone 42 (5.0 g, 43.8 mmol) in dryCH3OH was added H2SO4 (0.1 equiv., 0.11 mL). The reaction wasstirred at r. t. for 2.0 h. The resulting solution was extracted with ofEtOAc (250 mL), and the organic layer was washed with saturatedsodium bicarbonate (150 mL),water (300 mL) and brine (150 mL) inorder, and dried over anhydrous Na2SO4, and then filtered, andfinally concentrated under reduced pressure to afford 6.2 g of 43c asa colorless oil for next reaction without purification. Yield, 97%; TLC Rf =0.38 (PE/EtOAc =2/1, v/v). 1H NMR(400 MHz, CDCl3) δ 3.65 (s, 3H), 3.63 (t, J =8.0 Hz, 2H), 2.31 (t,J =8.0 Hz, 2H), 1.68-1.61 (m, 2H), 1.61-1.53 (m, 2H), 1.43-1.34 (m, 2H). 13C NMR (100 MHz, CDCl3) δ 174.33, 62.70, 51.64, 34.09, 32.40,25.40, 24.74. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10.3 g | With sulfuric acid; at 80℃; for 24h; | Example 1 3 -(4-(4-(4,6-Dimethoxypyrimidin-2-yl)piperazin- 1 -yl)butyl)- lH-indole Step 1) ethyl 6-oxohexanoate To a mixture of 6-hexanolactone (15.0 g, 0.13 mol) in ethanol (125 mL) was added concentrated sulfuric acid (1.1 mL) dropwise. The reaction mixture was heated to 80 C and stirred for 24 hours. Then the reaction mixture was cooled to rt and concentrated in vacuo. The residue was diluted with ice water (150 mL), and extracted with EtOAc (150 mL x 3). The combined organic phases were dried over anhydrous NaaSOzi, filtered and concentrated in vacuo. The residue was dried to obtain ethyl 6-hydroxyhexanoate (10.3 g). |
10.30 g | With sulfuric acid; at 80℃; for 24h;Inert atmosphere; | The 6 - caprolactone (15.00g, 0 . 13 muM) dissolved in ethanol (125 ml) in, and to wherein the concentrated sulfuric (1.10 ml). The reaction solution is heated to 80 C, stirring 24 hours, cooling to room temperature, and concentrated under reduced pressure. The resulting residue for ice water (150 ml) dilution, and ethyl acetate (150 ml × 3) extraction. The combined organic phase dried with anhydrous sodium sulfate, filtered, and concentrated under reduced pressure to obtain 6 - hydroxy hexanoic acid ester (10.30g). |
at 80℃; for 24h; | 6-caprolactone (15.0 g, 0.13 mol)Soluble in ethanol (125mL),The reaction was heated at 80 C for 24 hours.The reaction mixture was then cooled to room temperature.Evaporate the solvent under reduced pressure.Then add ice water (150mL) in turn.Ethyl acetate (150 mL) was extracted three times.The organic phase is dried over anhydrous sodium sulfate.Filtration, concentration and drying gave 10.3 g of ethyl-6-hydroxyhexanoic acid.Ethyl-6-hydroxycaproic acid (10.3 g, 68.6 mmol) was then dissolved in dichloromethane (20 mL).At 0 C,The above solution was added dropwise to a solution of PCC (16.2 g, 75.5 mmol) in dichloromethane (140 mL).After the addition is completed,Continue to react at room temperature for 2 h.The reaction mixture was then cooled to room temperature.Add ethyl acetate (100 mL),Filter by suction and concentrate the filtrate.Purified by silica gel column chromatography (petroleum ether / ethyl acetate (v/v)=10/1),The title compound was obtained as a white solid (9.28 g, 45.2%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; at 20℃; for 0.5h; | 6-Hexanolactone 16 (11.4 g, 100 mmol) was dissolved in MeOH (150 mL), then NaOMe (10.8 g, 200 mmol) was added in the system at rt. After stirred for 0.5 h, the solvent was evaporated in vacuo, 1 N HCl was added to neutralize the base. The product was extracted with EtOAc (2 × 50 mL), washed with brine and dried with Na2SO4 before concentrated to obtain the crude product methyl 6-hydroxyhexanoate. The combination of methyl 6-hydroxyhexanoate (from last step) and BnBr (34 g, 200 mmol) was cooled with ice-water bath, then Ag2O (23 g, 100 mmol) was added in portions over 20 min. After the addition, the reaction was warmed to rt, and stirred for another 2 h to finish the reaction. The mixture was filtrated, the filter cake was washed with EtOAc (20 mL), and the filtrate was concentrated in vacuo to afford the crude product. Further purification via column chromatography (petroleum ether (60-90 C)/acetone) on silica gel to afford the desired products 17 (18 g, 76%) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ 7.38-7.33 (m, 5H), 4.52 (s, 2H), 3.69 (s, 3H), 3.49 (t, J = 6.5 Hz, 2H), 2.34 (t, J = 7.5 Hz, 2H), 1.70-1.62 (m, 4H), 1.52-1.36 (m, 2H). MS (ESI): m/z = 237 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | A solution of ε-caprolactone (25 g, 220 mmoles) in MeOH (25 ml) was added to a solution of 97% H2SO4 (2.5 ml) in MeOH (25 ml). The mixture was heated under reflux for 30 minutes. After that time, the mixture was neutralized with an aqueous solution of 10% NaOH (17.5 ml) and extracted with AcOEt (3 * 25 ml). The organic phase was dried with anhydrous Na2SO4, filtered and the solvent was removed under reduced pressure, obtaining (32 g, quantitative yield) methyl 6-hydroxyhexanoate (4), which was used in the following step without purifying. 1H-NMR (200 MHz, CDCl3). δ 3.55 (3H, s, -OCH3), 3.53 (2H, t, J = 6.2 Hz, H-6), 2.22 (2H, t, J= 7.2 Hz, H-2),1.62-1.23 (6H, m, -CH2-). | |
77% | Methyl 6-hydroxy-hexanoate (14a). This compound was prepared from ε-caprolactone (10.01 g, 87.7 mmol) according to a literature procedure, as described in Duffey et al. J. Chem. Soc. Perkin Trans. 1 2002, 1555-1563, the relevant contents of which are incorporated herein by reference. The colorless oil 14a was obtained with a yield of 77%. 1H-NMR (400 MHz, CDCl3, δH ppm): 3.63 (3H, s, CO2CH3), 3.61 (2H, t, 3JH-H=6.5 Hz, HO-CH2), 2.30 (2H, t, 3JH-H=7.4 Hz, CH2CO2), 1.50-1.68 (4H, m, 2CH2), 1.31-1.44 (2H, m, CH2). | |
With sodium methylate; In methanol; | EXAMPLE 1 Synthesis of a Phosphine Linking Group Methyl-6-hydroxyhexanoate was made as follows. To a solution of 25 g (220 mmole) of ε-caprolactone in 250 ml of methanol was added 12.3 g (220 mmole) of sodium methoxide. The resulting solution was stirred at 25 C. for 12 hours, and then evaporated to dryness. The residue was partitioned between saturated aqueous ammonium chloride and dichloromethane, and the organic layer was washed with saturated aqueous sodium bicarbonate. Drying over magnesium sulfate and removal of the solvent in vacuo yielded methyl-6-hydroxyhexanoate as a clear, colorless oil (21 g; 65% unoptimized). |
With potassium carbonate; In methanol; ammonium chloride; | a) A mixture of 10.6 ml (0.1 mol) e-caprolactone and 1.97 g (0.015 mol) potassium carbonate in 50 ml methanol is stirred for one hour at room temperature, then the potassium carbonate is removed by filtration and the mother liquor is evaporated to dryness in a vacuum. The residue is taken up in 20 ml saturated ammonium chloride solution and the solution is extracted three times with 50 ml diethyl ether each time. After drying the combined organic phases over sodium sulfate and removing the solvent, 12.2 g 6-hydroxycaproic acid methyl ester is obtained which is reacted further without additional purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With sodium trimethylsilanolate In dichloromethane at 20℃; for 4h; Inert atmosphere; chemoselective reaction; | |
75% | With sodium hydroxide for 3h; Heating; | |
With sodium hydroxide In methanol for 5h; Heating; |
With sodium hydroxide In methanol; water for 5h; | ||
With sodium hydroxide for 2h; Heating; | ||
Synthesis of 2-methyl-6-heptenal 3 and 3a STR15 STR16 Operating instructions for the production of segment 3 Sodium-6-hydroxyhexanoate is produced according to instructions from Wulff, Kruger and Rohle Chem. Ber. 1971, 104, 1387-1399 from ω-caprolactone. | ||
With sodium hydroxide In methanol; water | 2 5-Carboxypentanol, t-butyldimethylsilyl ether EXAMPLE 2 5-Carboxypentanol, t-butyldimethylsilyl ether A solution of 4 g (100 mmol) of sodium hydroxide in 100 ml of methanol and water (4:1) is treated with 10 ml (90 mmol) of ε-caprolactone and stirred at ambient temperature under a nitrogen atmosphere. After 20 hr, the solvent is evaporated using a toluene azeotrope, yielding 15 g of solid, crude 5-carboxypentanol, sodium salt. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95 parts by weight of the <strong>[4224-62-8]6-chlorocaproic acid</strong> were boiled with an aqueous solution of the equivalent amount of sodium hydroxide to obtain 69 parts by weight of epsilon-caprolactone. The 13C-NMR (100 MHz, internal standard CDCl3)of the synthesised epsilon-caprolactone was measured to obtain chemical shfts delta (ppm) as follows: epsilon-caprolactone: 13C-NMR (100 MHz, CDCl3) delta (ppm): 176.23, 69.30, 34.56, 29.35, 28.93, 22.98 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With glycolic Acid;tin(II) octanoate; In toluene; | An anionic polyester was prepared by the polymerization of epsilon-caprolactone and <strong>[502-97-6]glycolide</strong>, using glycolic acid as an initiator and a catalyst in the amounts given below: epsilon-caprolactone 1.8208 moles <strong>[502-97-6]glycolide</strong> 0.1789 moles glycolic acid 0.0666 moles (Initiator ratio 30) catalyst: Stannous octoate 0.33 molar in toluene The anionic polyester was dissolved in ethyl acetate to make a 7% solids solution. Thereafter, a size 2/0 polyglactin 910 suture was immersion coated and air dried. The suture had 2.716 weight % coating. In a bottle covered with aluminum foil, 201 grams of deionized water and 8 grams of isopropanol were mixed. Thereafter, 1.462 grams of silver acetate was added to the aqueous alcohol solution and mixed with a magnetic stirrer for 1½ hours. 20 more grams of isopropyl alcohol was added and mixed to produce a silver salt solution. The size 2/0 coated polyglactin 910 suture was immersed in a 50 gram aliquot of the silver salt solution at room temperature for 5 hours. The suture was rinsed by immersion in deionized water and vacuum dried at room temperature to produce a suture having the antimicrobial composition as a coating thereon. The amount of silver in the complex of the anionic polyester and silver was 34% by weight based on the weight of the anionic polyester. Silver has a minimum inhibitory concentration (MIC) against E. Coli of 10 ppm, as measured in a suitable growth medium and as described by Bhargava, H. et al in the American Journal of Infection Control, Jun. 1996, pages 209-218. The MIC for a particular antimicrobial agent and a particular microbe is defined as the minimum concentration of that antimicrobial agent that must be present in an otherwise suitable growth medium for that microbe, in order to render the growth medium unsuitable for that microbe, i.e., the minimum concentration to inhibit growth of that microbe. A demonstration of this MIC is seen in the disk diffusion method of susceptibility. A filter paper disk, or other object, impregnated with a pre-selected amount of a particular antimicrobial metal is applied to an agar medium that is inoculated with the test organism. The antimicrobial metal diffuses through the medium, and as long as the concentration of the antimicrobial metal is above the minimum inhibitory concentration (MIC), none of the susceptible microbe will grow on or around the disk for some distance. This distance is called a zone of inhibition. Assuming the antimicrobial metal has a diffusion rate in the medium, the presence of a zone of inhibition around a disk impregnated with an antimicrobial agent indicates that the organism is inhibited by the presence of the antimicrobial metal in the otherwise satisfactory growth medium, the diameter of the zone of inhibition is inversely proportional to the MIC. The antimicrobial efficacy was evaluated by zone of inhibition assay, in which the sutures were cut into a 5 cm section. A Petri dish containing nutrient agar inoculated with about 105 cfu/ml. A portion of 20 ml of TSA tempered at 47 C. was added into the Petri dish. The inoculum was mixed thoroughly with the growth medium and the suture was placed in the middle of the dish. The inoculated dish was incubated at 37 C. for 48 hr and the zone of inhibition was measured with a digital caliper. The zone of inhibition assay was performed against E. coli over a two-day period. The results indicate that the suture having the complex as a coating thereon exhibited a zone of inhibition against E. Coli of 4.5 mm that was sustained for 12 days. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | Stage #1: hexahydro-2H-oxepin-2-one; 4-(bromomethyl)-1-fluoro-2-methylbenzene With potassium hydroxide In toluene for 86h; Heating / reflux; Stage #2: With hydrogenchloride In water at 20℃; | 4.a 6-(4-fluoro-3-methylbenzyloxy)hexanoic acid (A4) To a solution of oxepan-2-one (0.562 g, 4.925 mmol) and 4-fluoro-3-methylbenzyl bromide (3.000 g, 14.774 mmol) in 20 mL of toluene, was added KOH (1.382 g, 24.625 mmol). The mixture was refluxed for 86 h and after cooling to room temperature, the reaction mixture was diluted with water (80 mL) and washed with ether. The aqueous layer was acidified with concentrated HCl to pH=2 and extracted with ether (50 mL×3). The combined organic extracts were dried (Na2SO4), filtered, and concentrated under reduced pressure to give the title compound as colorless oil which was used directly in the next step without further purification (1.173 g, 94% yield). LC-MS: tR=8.0 min, m/z 277 (M+H)+. |
94% | Stage #1: hexahydro-2H-oxepin-2-one; 4-(bromomethyl)-1-fluoro-2-methylbenzene With potassium hydroxide In toluene for 86h; Heating / reflux; Stage #2: With hydrogenchloride In water | 6.a To a solution of oxepan-2-one (0.562 g, 4.925 mmol) and 4-fluoro-3- methylbenzyl bromide (3.000 g, 14.774 mmol) in 20 mL of toluene, was added KOH (1.382 g, 24.625 mmol). The mixture was refluxed for 86 h. After cooling to room temperature, the reaction mixture was diluted with water (80 mL) and washed with ether. The aqueous layer was acidified with concentrated HCl to pH = 2 and extracted with ether (50 mL X 3). The combined organic extracts dried (Na2SO4), filtered, and concentrated under reduced pressure to give the title compound as colorless oil which was used directly in the next step without further purification (1.173 g, 94% yield). LC-MS: tR = 8.0 min, m/z 277 (M+H)+. |
With potassium hydroxide In toluene Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
tin(II) octanoate; at 140 - 150℃; for 0.5 - 1.5h; | Predried crystalline, PEG-35 (mol. Wt.=35 kDa) was mixed, under nitrogen in a stainless steel reactor equipped for mechanical stirring, with the desired amount of trimethylene carbonate monomer in the presence of stannous octanoate as a catalyst. The mixture was heated and stirred to achieve complete dissolution of all reactants. The mixing was continued while heating to a polymerization temperature of 140 C. or 150 C. depending on the composition. The reaction was maintained at that temperature while stirring until essentially complete monomer conversion was achieved (0.5-1.5 hours depending on the monomer concentration). A charge of cyclic monomer(s) was then added and the mixture stirred to achieve complete dissolution of all reactants (mixing temperatures of 110 C., 140 C. or 150 C. were used depending on the composition). The mixing was continued while heating to a polymerization temperature of 160 C., 170 C., or 180 C., depending on the type and concentration of cyclic monomer(s). The reaction was maintained at that temperature while stirring until the product became too viscous to stir and essentially complete monomer conversion was achieved (7-12 hours depending on the type and concentration of cyclic monomer(s)). At this stage, polymerization was discontinued, the product was cooled, isolated, ground, dried, and traces of residual monomer were removed by distillation under reduced pressure using a temperature that is below the copolymer melting temperature (Tm), but not exceeding 110 C. The resulting dry copolymers were characterized for identity and composition (IR, NMR), thermal properties, namely Tm and DeltaHf (DSC), molecular weight in terms of inherent viscosity (solution viscometry in CHCl3 or hexafluoroisopropyl alcohol), or number/weight average molecular weight (GPC), and melt viscosity (melt rheometer). The DeltaHf is used as an indirect measure of percent crystallinity. Pertinent polymerization charge/conditions and analytical data are summarized in Tables I and II. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With hydrogen;Supersorbon K; at 280℃; for 336h;Gas phase;Product distribution / selectivity; | EXAMPLE 1A <strong>[4547-43-7]methyl 6-hydroxycaproate</strong> stream, which comprised 84.0% methyl 6-hydroxy-caproate, 1.6% 1,4-cyclohexanediols, 1.4% 1,5-pentanediol, 5.0% unsaturated dimethyl adipate, 2.8% dimethyl adipate, 0.2% dimethyl pimelate, 1.6% dimeric esters and further compounds whose amounts were each below 0.1%, prepared according to WO 97/31.883, was pumped into an evaporator at 280 C. and passed from there in gaseous form, together with approx. 800 I (STP) of hydrogen/h at 280 C. and standard pressure over 3000 ml of Supersorbon K (from DonauCarbon, 4 mm extrudates). The reaction effluent was condensed by means of a water cooler and analyzed. The catalyst loading at various experiment settings was between 0.05 and 0.09 kg of feed/liter of catalyst *h. Overall, the experiment was conducted over a period of 14 days. The hydroxycaproic ester conversions were from approx. 95 to 97% and caprolactone yields between 96 and 98%. As a further product, dimeric caprolactone was found with 2-3% yield (in principle, it was possible to recycle this into the reaction in order to increase the yield). Both the saturated and the unsaturated dimethyl adipate passed through the catalyst virtually unchanged.The collected reaction effluents were distilled batchwise in a 1 m column with random packing. At 10 mbar, caprolactone was obtainable in a purity of up to 99.8%. |
silica gel; at 260℃;Gas phase;Product distribution / selectivity; | 10 g/h of a mixture of 25% by weight of dimethyl adipate and 75% by weight of a <strong>[4547-43-7]methyl 6-hydroxycaproate</strong> stream which comprised 93% <strong>[4547-43-7]methyl 6-hydroxycaproate</strong>, 1.6% 1,4-cyclohexanediols, 1.4% 1,5-pentanediol, 0.3% unsaturated dimethyl adipate, 0.2% dimethyl pimelate, 1.6% dimeric esters and further compounds, each of which were present in proportions below 0.1%, prepared according to WO 97/31 883, were pumped into an evaporator at 250 C. and passed from there in gaseous form, together with 10 I (STP) of nitrogen/h at 260 C. and standard pressure over 50 ml of silicon dioxide catalyst (precipitated silica, precipitated from waterglass with sulfuric acid, 3 mm extrudates). The reaction effluent was condensed by means of a water condenser and analyzed. The <strong>[4547-43-7]methyl 6-hydroxycaproate</strong> conversion was 98%, the caprolactone selectivity based on <strong>[4547-43-7]methyl 6-hydroxycaproate</strong> was 93%, and the yield was 91%. The dimethyl adipate conversion was only approx. 10%, which led predominantly to cyclopentanone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65%Chromat. | titanium(IV) isopropylate; tetrabutoxytitanium; In 1,6-hexanediol; at 220℃; under 165.017 Torr;Industry scale;Product distribution / selectivity; | Example 1Cyclization1000 g/h of a mixture of approx. 93% <strong>[4547-43-7]methyl 6-hydroxycaproate</strong>, 1.0% dimethyl adipate, 1.6% 1,4-cyclohexanediols, 1.4% 1,5-pentanediol, 0.3% unsaturated dimethyl adipate, 0.2% dimethyl pimelate, 1.6% dimeric esters and further compounds which were present in amounts each below 0.1%, prepared according to WO 97/31 883, were pumped together with 1000 ppm of titanate (mixture of isopropyl (80%) and n-butyl titanates (20%)) and 50 g/h of 1,6-hexanediol into a 5 liter reactor with attached column for cyclization. The level in the reactor was kept at approx. 40% by means of closed-loop control. Excess reactor contents were discharged. The reactor contents were pumped in circulation, in the course of which a heat exchanger supplied energy to the system in a pumped circulation system. At a reactor temperature of approx. 220 C. and a pressure of 40 hPa absolute, predominantly methanol and ε-caprolactone distilled off at a reflux ratio of 5:1 per hour. The distillate stream was condensed at approx. 10 C. The gas chromatography analysis showed a yield of ε-caprolactone of 65 mol %.Thermal TreatmentThe liquid reaction effluent from the cyclization reactor (the bottom product of the cyclization) was collected and heated batchwise with addition of a further 1000 ppm of titanate in a distillation still of capacity 2 liters and attached column (reflux ratio 1:1) at 250 C. and 10 hPa absolute for 3 hours. The distillation product obtained comprises predominantly ε-caprolactone and 1,6-hexanediol. The molar ε-caprolactone yield in this second reaction stage in the individual reactions was around 25% ε-caprolactone, such that a yield of 90 mol % was achieved over the overall process. The product obtained in the cyclization and the thermal treatment was distilled batchwise at approx. 40 mbar. This afforded caprolactone with a purity of 99.90%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With glycerol;stannous octoate; at 140℃; for 24h;Melt ring-opening polymerization; | The photo-cross-linkable star-poly(epsilon-caprolactone-co-<strong>[95-96-5]D,L-lactide</strong>) was prepared as described previously (Aoyagi et al., J. Control. Rel. 1994, 32:87-96; Amsden et al., Biomacromolecules 2004, 5:2479-2486). Briefly, 50:50 molar ratio co-polymers were prepared of molecular weights of 1000, 2700 and 3900 g/mol by melt ring-opening polymerization of epsilon-caprolactone and <strong>[95-96-5]D,L-lactide</strong> at 140 C. for 24 hours initiated by glycerol and catalyzed by stannous 2-ethylhexanoate. This process yielded a 3-armed star co-polymer terminated in hydroxyl groups. The star co-polymer termini were esterified using acryloyl chloride in anhydrous dichloromethane containing triethylamine as an HCl scavenger and 4-dimethylaminopyridine as a catalyst, at room temperature under nitrogen for 48 hours. Purification yielded an acrylated star co-polymer (ASCP) having a degree of acrylation greater than 85% (Amsden et al., Biomacromolecules 2004, 5:2479-2486). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25.5 grams of <strong>[502-97-6]glycolide</strong> (?G?), 25.0 grams of caprolactone (?CL?), and 1.67 grams of propylene glycol were added to a clean, dry, 500 ml, 2-neck round bottom vessel. The materials were mixed and dried overnight with nitrogen bubbling. After drying, the materials were placed under static nitrogen and heated to 150 C., with continued mixing. Once the materials reached 150 C., 0.04 grams of stannous octoate was added and the mixture was allowed to react for 24 hours. Samples were obtained and tested via NMR and IR. The mixture was then cooled to 130 C. Once the mixture had cooled, 274.5 grams of UCON 75-H-450, a polyoxyethylene-polyoxypropylene copolymer (PEO/PPO copolymer; commercially available from Dow Chemical Co., Midland, Mich.), and 0.08 grams of stannous octoate were added. The mixture was allowed to react for 6 hours with continuing mixing. The resulting material, 15.5% poly(<strong>[502-97-6]glycolide</strong>-caprolactone) (50%G+50% CL) +84.5% PEO/PPO copolymer (UCON 75-H-450) (sometimes referred to herein as degradable poly(<strong>[502-97-6]glycolide</strong>-caprolactone)-PEO/PPO copolymer material), was then cooled to 50 C. and transferred into glass jars. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Reaction 1 HGT5000 [0151] The intermediate compound (15Z, 18Z)-6-[ (9Z, 12Z)-octadeca-9, 12-dien-l- yl]tetracosa-15, 18-diene-l, 6-diol identified as compound (2) in Reaction 1 above was prepared as follows. To a lOOmL round bottom flask was added lOg (30mmol) of compound (1) (<strong>[4102-60-7]linoleyl bromide</strong>) and dry THF (20mL) under nitrogen. Magnesium powder (1.1 lg, 45mmol) was added to the stirred reaction solution followed by 2 drops of dibromoethane at room temperature. The reaction mixture was stirred at 50 C for 1 hour, and then diluted with dry THF (40mL). The reaction mixture was stirred another 15 minutes at room temperature. [0152] In a separate 250mL 3-neck flask was taken epsilon-caprolactone (1.44mL, 13.5mmol) in dry THF (20mL) under nitrogen. To the stirred solution was added the Grignard reagent through a cannula at 0 C. The resulting mixture was heated at 85 C for 3 hours. After cooling to room temperature, the reaction mixture was then quenched with NH4CI solution and extracted with dichloromethane (3 x lOOmL). The combined extracts were washed with brine (50mL), dried ( a2S04) and concentrated. The residue was purified twice by silica gel column chromatography (gradient elution from hexane to 3 :2 hexane/EA) to afford compound (2) as an oil. Yield: 5.46g (65%). XH NMR (301 MHz, CDC13) delta: 5.25 - 5.45 (m, 8H), 3.65 (m, 2H), 2.77 (t, J= 6.2 Hz, 4H), 1.95 - 2.1 (m, 8H), 1.2 - 1.70 (m, 50H), 0.88 (t, J= 6.9 Hz, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile; at 20 - 40℃; for 16.5h; | In a first step, the UDETA (20 g, i.e. 0.155 mol) was dissolved at ambient temperature in 30 ml of acetonitrile in a two-necked round-bottomed flask provided with a magnetic bar. The round-bottomed flask was surmounted by a dropping funnel into which a solution of 18.3 ml (0.17 mol) of caprolactone in 15 ml of acetonitrile has been introduced. This solution was added dropwise at ambient temperature to the reaction mixture over a period of 30 minutes. The mixture was subsequently left stirring for 12 hours and then at 40 C. for an additional 4 hours. The solution was concentrated on a rotary evaporator and placed in a freezer for 12 hours in order to crystallize the reaction product, which was subsequently recovered by filtration, washed with acetonitrile and dried under a bell jar for 6 hours. The reaction product could be easily analyzed by proton NMR spectroscopy in order to determine the purity thereof. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-hydroxyphthalimide; ammonium cerium (IV) nitrate; oxygen; In acetonitrile; at 45℃; under 760.051 Torr; | The aerobic oxidation proceeded in a 100 mL three-necked roundbottom flask with a magnetic stirring bar in it. After the reagents wereadded, the flask was purged with pure oxygen for three times by amembrane pump, after which it was heated to 45C by oil bath. Thereaction was monitored by a Shimadzu gas chromatography instrument(GC-2010) equipped with a capillary column (HP-1, 30m length,0.25mm diameter, 0.25 mum film) and a FID detector. Biphenyl was usedas the internal standard compound. For the reaction of hydrogen peroxideand cyclohexanone, a 25 mL single-necked flask was used whileother conditions remained unchanged. GC-MS tests were conductedwith a Shimadzu GCMS-QP2010 instrument. For the reaction exploringwater content effect, one equivalent water (compared to cyclohexanol)was added at certain time, the other conditions remained unchanged.Spiro-bisperoxide (7,8,15,16-tetraoxadispiro[5.2.5.2]hexadecane) wasprepared according to the paper [38] demonstration. The rearrangementof spiro-bisperoxide proceeded in a 25 mL single-necked flaskwith 5 mol% catalyst added. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The aerobic oxidation proceeded in a 50 mL round bottom with amagnetic stirring bar in it. In the 1st step, certain amount of NHPI andAIBN were mixed with certain amount of cyclohexanone and benzhydrol(6 mmol, 1.1 g) in AcOEt (3 mL), the flask was purged with pureoxygen for three times by a membrane pump, after which it was heatedto 75 C by oil bath for 22 h. In the 2nd step, the temperature of reactionsolution was lowered to 45 C and certain amount of CAN and HFIP(20 g, 12.5 mL) were added and stirred under oxygen for 10 h. Thereaction was analyzed by a Shimadzu gas chromatography instrument(GC-2010) which was equipped with a capillary column (HP-1, 30mlength, 0.25mm diameter, 0.25 mum film) and a FID detector. Biphenylwas used as the internal standard compound. GC-MS tests were conductedwith a Shimadzu GCMS-QP2010 instrument. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; In 2-methyltetrahydrofuran; at 150℃; under 37503.8 Torr; for 10h;Autoclave; | Put 0.5 g of the composite catalyst and 30 ml of 2-methyltetrahydrofuran in an autoclave, and then add 2.0 g of ethyl 2-(tetrahydrofuran-2-yl)acetate,Replace the hydrogen for three times, the final hydrogen pressure is 5MPa, the temperature is raised to 150C, and the reaction is fully stirred for 10 hours, and the reaction kettle is cooled with water to room temperature.Slowly exhaust the gas, unload the autoclave and filter, and perform chromatographic analysis on the filtrate.The filtrate uses agilent 6890 gas chromatography equipped with SE-54 capillary column, the conversion rate of ethyl 2-(tetrahydrofuran-2-yl)acetate is 96%,The selectivity of methyl 6-hydroxycaproate is 10%, the selectivity of 6-hydroxycaproic acid is 15%, and the selectivity of ε-caprolactone is 71%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 5% Pd/CeO2; hydrogen; In methanol; at 160℃; under 37503.8 Torr; for 20h;Autoclave; | Put 0.5g of composite catalyst and 30ml of methanol in an autoclave, then add 2.0g of methyl 2-(tetrahydrofuran-2-yl)acetate, and replace with hydrogen three times.The final hydrogen pressure is 5MPa, the temperature is raised to 160C, and the reaction is fully stirred for 20 hours. The reactor is cooled to room temperature with water, and the gas is slowly discharged.Remove the autoclave and filter, and perform chromatographic analysis on the filtrate. The filtrate is equipped with agilent 6890 gas chromatography with SE-54 capillary column.The conversion rate of methyl 2-(tetrahydrofuran-2-yl)acetate is 98%, the selectivity of methyl 6-hydroxycaproate is 83%, and the selectivity of ε-caprolactone is 15%. |
Tags: 502-44-3 synthesis path| 502-44-3 SDS| 502-44-3 COA| 502-44-3 purity| 502-44-3 application| 502-44-3 NMR| 502-44-3 COA| 502-44-3 structure
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