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CAS No. : | 334-48-5 | MDL No. : | MFCD00004441 |
Formula : | C10H20O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GHVNFZFCNZKVNT-UHFFFAOYSA-N |
M.W : | 172.26 | Pubchem ID : | 2969 |
Synonyms : |
Capric acid;DA;Econosan Acid Sanitizer.;n-Decanoic acid;n-Capric acid;Decoic acid;Caprinic acid;1-Nonanecarboxylic acid;Decylic acid
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.96 |
TPSA : | 37.3 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) : | -4.45 cm/s |
Log Po/w (iLOGP) : | 2.5 |
Log Po/w (XLOGP3) : | 4.09 |
Log Po/w (WLOGP) : | 3.21 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 2.63 |
Consensus Log Po/w : | 3.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.96 |
Solubility : | 0.19 mg/ml ; 0.0011 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.58 |
Solubility : | 0.00454 mg/ml ; 0.0000264 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.87 |
Solubility : | 0.23 mg/ml ; 0.00134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P273-P264-P280-P337+P313-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319-H412 | 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 |
---|---|---|
97% | With sulfuric acid; acetonitrile; at 80 - 85℃; for 16 - 18h; | General procedure: To a well-stirred mixture of acid (80 mmol), alcohol (90 mmol), acetonitrile (162 mmol) and sulfuric acid (98%, 94 mmol, 5 mL) was added at room temperature. Slowly heated to 80-85 C and maintained between 80-85C for16-18 h. The reaction mixture was cooled and added to 20% sodium carbonate solution (100mL). The reaction mass was extracted in CH2Cl2 (50 mL × 2). The combined organic layer was washed with water (100 mL), dried over sodium sufate, and concentrated under reduced pressure to obtain corresponding ester (97-99%) as the only product. Most example gave NMR pure product. Where minor impurities are formed, the product was purified over silica gel using ethyl acetate: petroleum ether (1:9). |
97% | With alumina methanesulfonic acid; at 120℃; for 0.333333h;Microwave irradiation; | General procedure: In a typical reaction, AMA 2:3 (332 g, 0.6 mol), the corresponding carboxylicacid (1 mol), and alcohol (1.5-2 mol) were mixed in the provided reaction glass tubeequipped with a screw cap and magnetic agitation until a wet mixture was achieved.The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300reactor) at 80 C for 8 min or 120 C for 20 min. On cooling, the mixture was diluted with dichloromethane (41 mL), filtered under gravity, and washed with dichloromethane;then the filtrate was washed with Na2CO3 (ss) and water. The organic layerwas dried over Na2SO4, filtered, and concentrated under reduced pressure to give theester. |
With trimethylcyclohexylammonium methanesulfonate; toluene-4-sulfonic acid; at 60℃; under 760.051 Torr; for 3h; | According to the flow of Figure 2, the following processing is performed:2.5 mol of citric acid, 5.0 mol of methanol and 0.75 mol of trimethylcyclohexylammonium methanesulfonate-p-toluenesulfonateThe molten solvent (the molar ratio of trimethylcyclohexylammonium methanesulfonate to p-toluenesulfonic acid is 1:2) is added to the esterification reactor to form the ester.The reaction vessel was heated to 60 C, and the reaction was stirred at normal pressure for 3 hours, and the stirring speed was 1000 rpm. After the reaction, the reaction solution is introduced into the decantationThe device is statically phased and the rest time is 3h. The upper liquid (ester phase) and the lower liquid (water) obtained after phase separation in the decanterThe phase is introduced into the washing tank and the flash tank respectively to carry out product ester purification and raw materials (mainly eutectic solvents, carboxylic acids and alcohols).Received. The working pressure of the washing tank is normal pressure, the operating temperature is room temperature, and the mass fraction is taken from the top of the washing tank.94% of the product methyl decanoate, ie high purity ester, a mixture of eutectic solvent and water at the bottom, introduced into the flash tank; flash tankOperating pressure is 0.001 bar, operating temperature is 150 C, from the top of the flash tank is unreacted raw materials and waterA mixture of an ester and a eutectic solvent having a mass fraction of 99.99%. Low eutectic solvent obtained at the bottom of the flash tankAfter heat exchange to a temperature of 60 C through a heat exchanger, the mixture is returned to the esterification reactor for recycling. Mixture from the top of the flash tankInto the alcohol recovery tower, the actual number of plates in the alcohol recovery column is 35, the operating pressure is atmospheric pressure, the operating reflux ratio is 5.5, the alcohol recovery towerThe unreacted alcohol was obtained from the top, cooled to 60 C by a heat exchanger, and returned to the esterification reactor for recycling. Alcohol recovery towerThe material of the column kettle is introduced into the carboxylic acid recovery tower, the actual number of plates of the carboxylic acid recovery column is 42, the operating pressure is normal pressure, and the operation reflux ratio isAt 4.5, the by-product water is obtained at the top of the acid recovery tower, and finally the water is removed from the esterification reaction system, and the acid recovery tower isThe kettle is obtained as a mixture containing unreacted carboxylic acid and a part of the product, and is cooled to 60 C by a heat exchanger to return to the esterification reaction.The kettle is recycled. The yield of methyl decanoate in Example 15 was 99.5%, and the purity was 94%. |
With sulfuric acid; at 20℃; for 12h; | General procedure: Prior to Gas Chromatography-Mass Spectrometry (GC-MS) analysis, active fractions andcommercial decanoic acid, undecanoic acid, dodecanoic acid, tridecanoic acid, and tetradecanoic acid(purity > 98%; Sigma-Aldrich, St. Louis, MI, USA) were methylated and ethylated. Samples (30 mg)were diluted with 10 mL acidified methanol or ethanol (1% sulfuric acid) and stirred for 12 h at roomtemperature. The product of the reaction was suspended in an aqueous solution of 20% Na2CO3(20 mL) and extracted with CHCl3 (3, 20 mL, each one) and the solvent was eliminated under vacuumuntil dry. These derivatives were stored at 4 C until use in assays [60]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With alumina methanesulfonic acid; at 120℃; for 0.333333h;Microwave irradiation; | General procedure: In a typical reaction, AMA 2:3 (332 g, 0.6 mol), the corresponding carboxylicacid (1 mol), and alcohol (1.5-2 mol) were mixed in the provided reaction glass tubeequipped with a screw cap and magnetic agitation until a wet mixture was achieved.The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300reactor) at 80 C for 8 min or 120 C for 20 min. On cooling, the mixture was diluted with dichloromethane (41 mL), filtered under gravity, and washed with dichloromethane;then the filtrate was washed with Na2CO3 (ss) and water. The organic layerwas dried over Na2SO4, filtered, and concentrated under reduced pressure to give theester. |
With sulfuric acid; at 20℃; for 12h; | General procedure: Prior to Gas Chromatography-Mass Spectrometry (GC-MS) analysis, active fractions andcommercial decanoic acid, undecanoic acid, dodecanoic acid, tridecanoic acid, and tetradecanoic acid(purity > 98%; Sigma-Aldrich, St. Louis, MI, USA) were methylated and ethylated. Samples (30 mg)were diluted with 10 mL acidified methanol or ethanol (1% sulfuric acid) and stirred for 12 h at roomtemperature. The product of the reaction was suspended in an aqueous solution of 20% Na2CO3(20 mL) and extracted with CHCl3 (3, 20 mL, each one) and the solvent was eliminated under vacuumuntil dry. These derivatives were stored at 4 C until use in assays [60]. | |
10.5 kg | With sulfuric acid; In ethanol; at 20 - 70℃; for 10h;Inert atmosphere; Reflux; Large scale; | In a 15L reactor, 10 kg of sunflower acid was added.Stir vigorously with 5L of absolute ethanol at room temperature.500 ml of concentrated sulfuric acid was added dropwise, heated to 70 C, and stirred under reflux for 10 h.At the same time, add a certain amount of anhydrous sodium sulfate as a dehydrating agent.After the reaction is completed, the solvent is evaporated to dryness and recrystallized from acetone.10.5 kg of ethyl oleate was obtained |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | lipase; | EXAMPLE 2 Preparation of ethyl 6-O-decanoyl-D-glucopyranoside The title compound was obtained as a crude product (1030 g, 93% monoester, 5% <strong>[3198-49-0]ethyl D-glucopyranoside</strong>, 2% diesters) according to example 1 using <strong>[3198-49-0]ethyl D-glucopyranoside</strong> (625 g, 3.0 mol), decanoic acid (646 g, 3.75 mol) and immobilized lipase (31.5 g). The reaction was complete in 48 hours. NMR-spectra of the chromatographically purified product are given in tables 42/46. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57%Chromat. | In methanol; diethyl ether; at 0 - 20℃; | General procedure: To the solution of the mixture in diethyl ether (5 mL) andmethanol (4 mL) in ice bath, a solution of trimethysilyldiazomethanein diethyl ether (2 mL, 2 M, 4 mmol) was added dropwisewhile stirring, and stirring for 2 h, then ice bath was removed andstirring overnight. Upon removal of residual solvents and trimethylsilylspecies, the product was obtained and the product wasdetected by GCeMS. The original spectra of GCeMS were given inthe Supplementary data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With enzyme Novozym 435; In toluene; at 40℃; | To a stirred solution [OF RACEMIC 4- [4-DIMETHYLAMINO-1- (4-FLUORO-PHENYL)-1-HYDROXY-] [BUTYL]-3-HYDROXYMETHYL-BENZONITRILE] (0,29 mmol, 100 mg) and vinylbutyrate (0,29 mmol, [37 L)] in anhydrous toluene (2,925 ml) is added Novozymes 435, (0,2 mg) and 1,1 eq. Carboxylic acid. The reaction is heated to 40 degrees celcius and followed by HPLC. The enzyme is filtered off and washed with a small amount of toluene. The combined organic phases are evaporated in vacuo and subsequently analyzed on super critical fluid chromatography. Result is shown in table 19. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With sodium hydrogencarbonate; In ethanol; water; for 12h;Heating / reflux; | Example 1: Sodium Decanoate (Capric Acid Sodium Salt : N=8) To a twelve-liter three-necked flask equipped with a thermometer, mechanical stirrer, and a reflux condenser, were added decanoic acid (500 g, 2.9 mole) and absolute ethanol (5.5 L). The mixture was stirred vigorously for 5 minutes. The clear solution was then diluted with water (275 ml). Solid sodium bicarbonate (218 g, 2.6 mole) was added in one portion and the resulting suspension heated under reflux for 12 hours. At the end of the reaction the pH was observed to be neutral. The clear solution was then cooled slowly during 3 hours to 42 C under vigorous stirring. The resulting mixture was diluted with tert-butyl methyl ether (1.1 L) and stirring was continued for an additional 4 hours. The temperature dropped to 30 C. The white precipitate was filtered under suction (water aspirator) using a polypropylene coarse glass funnel (7 L) and the wet solid was air-dried for 1.5 hours. The product was broken up into small pieces using a spatula and kept under high vacuum at 20 C for 16 hours. |
With sodium hydroxide; | Capric acid was manufactured using palm oil as the starting material. The capric acid was mixed with a NaOH solution. This solution was spray dried to obtain a sodium caprate powder. Finally, the spray dried sodium caprate was dry granulated using a roller compactor. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; | n-Decanoic acid (17.2 g), 36N aqueous sulphuric acid solution (3 cc) and ethanol (300 cc) are heated to boiling for 4 hours. After being cooled to a temperature in the region of 20 C., the solution is concentrated to dryness at 50 C. under vacuum (20 mm Hg; 2.7 kPa), and the residue is then taken up with dichloromethane (200 cc). The organic phase is washed with saturated aqueous sodium bicarbonate solution (2*100 cc), separated off after settling has taken place, dried over anhydrous magnesium sulphate, filtered and concentrated to dryness at 40 C. under reduced pressure (20 mm Hg; 2.7 kPa). Ethyl n-decanoate (18 g) is thereby obtained, and is used in the crude state in the subsequent syntheses. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 60 - 70℃; | EXAMPLE 10; Preparation of Various Complexes Comprising Brimonidine and Selected CounterionsIn this experiment, various complexes comprising Brimonidine and counterions of one of the following acids were prepared: pamoic acid, capric acid, sebacic acid, hippuric acid, naproxen, 1-hydroxy-2-naphthoic acid, palmitic acid, and stearic acid. Variations of the procedure described in the following disclosure may be made within the skill of a person of ordinary skill in the art without departing from the scope of the present invention. Brimonidine free base in a preselected solvent was heated to about 60-70 C. The organic acid in another portion of the solvent was added into the heated mixture or was included in the original mixture before heating. The heating of the combined mixture was continued for an additional period, which was not critical. In certain embodiments, an antisolvent was added to the combined mixture, preferably at a lower temperature, to effect a precipitation of the complex of brimonidine and the counterion. It may be advantageous to remove a portion of the solvent and antisolvent to assist the precipitation. In certain other embodiments, the heated combined mixture was cooled down to a lower temperature, such as room temperature (or below) to effect the precipitation of the complex of brimonidine and the counterion. The precipitate was then filtered and dried to yield the final complex. The solubility of various complexes in water at the resulting pH is shown in Table 9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In thionyl chloride; ethanol; | Production Example 2 (Decanoic acid ethyl ester, compound 3) Decanoic acid was dissolved in thionyl chloride (10 ml) and treated in water bath for 3 hours to distill off excess thionyl chloride. Ethanol (30 ml) was added to chloride of decanoic acid and refluxed in water bath for 2 hours. After cooling, the reaction mixture was added to 1N HCl (80 ml) to be acidic and distributed with EtOAc. The distributed liquid was purified with column chromatography (developing solvent: C6H14-EtOAc (3:1)) after concentration, and decanoic acid ethyl ester shown in the following was isolated. Colorless oily substance, C12H24O2 MW 200, EIMS m/z (%): 200 (M+, 10), 155 (26), 101 (44), 88 (100), 73 (19) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | In di-isopropyl ether; for 1.5h;Inert atmosphere; | To a solution of 6.0 g (35.0 mmol) <strong>[136236-51-6]rasagiline</strong> in 120 ml diisopropyl ether 6.75 ml (35.0 mmol, 1.0 eq) decanoic acid was added under nitrogen. After stirring for 90 min, the solvent was removed in vacuo at 3O0C. Drying on the rotary evaporator continued for another 2 h at this temperature. Drying in high vacuum for 2 h yielded 11.5 g (33.5 mmol, 96 %) of a yellow oil.1H NMR (d6-DMSO, 300 MHz): delta = 7.32 (m, 1 H, PhH), 7.21-7.12 (m, 3 H, PhH), 4.25 (t, J = 6.3 Hz, 1 H, N-CH), 3.37 (d, J = 2.4 Hz, 2 H, N-CH2), 3.05 (t, J = 2.4 Hz, 1 H, alkynyl-H), 2.91 (m, 1 H, ring-CH), 2.74 (quint., J = 15.0, 7.5 Hz, 1 H, ring-CH), 2.28 (m, 1 H, ring-CH), 2.17 (t, J = 7.5 Hz, 2 H, C(O)CH2), 1.76 (m, 1 H, ring-CH), 1.47 (brt, J = 6.9 Hz, 2 H, C(O)CH2CH2), 1.23 (s, 12 H, 6 x CH2), 0.85 (t, J = 6.3 Hz, 3 H, omega-CH3). The integrals confirm a ratio of amine/acid = 1 :1.IR: v = 2925.62, 2854.60, 1713.00, 1616.02, 1548.12, 1459.44, 1401.58 cm"1. IR indicates protonation of the amine. HPLC (by area%): 99.81 %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 3Preparation of N,N.dimethyldecanamideA 500 ml three-neck flask with gas inlet tube, stirrer, internal thermometer and pressure equalizer was initially charged with 172 g of decanoic acid (1 mol) which were cautiously neutralized with 112.5 g of dimethylamine (as a 40% aqueous solution). In an exothermic reaction, the decanoic acid N,N-dimethylammonium salt formed. The solids content of the pasty, aqueous formulation of the salt was 76% by weight. A dilution of the salt to 55% by weight was undertaken by adding further water to an aliquot of this solution.In addition to the aqueous solutions, for comparison, the anhydrous ammonium salt was prepared and exposed to microwave radiation under the same conditions. A pressure vial was initially charged with 1.72 g of decanoic acid (0.01 mol) with dry ice cooling, and then admixed rapidly with 0.45 g of condensed dimethylamine (0.01 mol) by means of a glass pipette precooled by dry ice. The vial was immediately closed and then thawed cautiously with water cooling, which formed the decanoic acid N,N-dimethylammonium salt. To complete the salt formation, the mixture was shaken vigorously and stirred with a magnetic stirrer bar.2 ml of the ammonium salt or of the aqueous solutions thereof were in each case heated to a temperature of 240 C. in the microwave reactor, which established a pressure of about 20 bar. On attainment of thermal equilibrium (after approx. 1 minute), the samples were kept at this temperature and this pressure under further microwave irradiation for ten minutes. By means of 1H NMR signal integration, the relative proportions of reactants and product in the reaction mixture were determined. The conversion rates achieved are reproduced in the last column of table 3. TABLE 3 Decanoic acid Water Molar Conversion to N,N-dimethyl- [% by ratio of N,N-dimethyl- Reaction ammonium salt wt.] acid:amine decanamide (9) 100% by wt. 0 1:1 15 mol % (10) 65% by wt. 35 1:1 26 mol % (11) 49% by wt. 51 1:1 35 mol % |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With sulfuric acid;Reflux; | General procedure: To a well-stirred mixture of acid (80 mmol) in TBME (50 mL) was added sulfuric acid (1.8 g, 1 mL) at room temperature and refluxed for 16-18 h. The reaction mixture was cooled and added to 20% sodium carbonate solution (100 mL). The reaction mass was extracted in dichloromethane (50 mL × 2). The combined organic layer was washed with water (100 mL), dried over sodium sulfate, and concentrated under reduced pressure to obtain methyl ester (73-97%) as the only product. Most examples gave NMR pure product. Where minor impurities were formed, the product was purified over silica gel using ethyl acetate: petroleum ether (1:9). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; at 25 - 55℃; | 150 ml of ethanol and 5 gm <strong>[106266-06-2]Risperidone</strong> were charged in the flask. The reaction mixture was heated at 50-55C and stirred for 10 minutes to get clear solution. 2.1 gm decanoic acid solution in 30 ml ethanol was added to the reaction mixture at 40-45C. The reaction mixture was further cooled to 25-30C, stirred for 18-20 hours and distilled out completely under vacuum at 50-55C. The solid was dried under vacuum at 40-45C. Dry weight: 5.3 gm |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
23%; 12% | With dmap; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 4 - 20℃; for 24.0h; | General procedure: PPT (500 mg) and different fatty acids (butyric acid, n-pentanoic acid, hexanoic acid, heptanoic acid, octanoic acid, nonanoic acid, capric acid, lauric acid, oleic acid, 8 mmol respectively) were dissolved in 25 mL dry tetrahydrofuran. N,N?-dicyclohexylcarbodiimide (DCC, 8 mmol) and 4-dimethylaminopyridine (DMAP, 0.8 mmol) were added while cooling on ice (4C). The mixture was stirred at room temperaturefor 24h, then was filtered, washed with CHCl3 three times and the filtrate combined. The filtrate was was evaporated to dryness under 80C to obtain the crude product. The crude product was subjected to silica gel column (3cm×40cm) chromatography, eluted with a gradient of petroleum and acetone (10:1-1.1) to obtain other compounds respectively. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Rhizomucor miehei 1,3-specific lipase immobilized by adsorption on anion exchange phenolic resin Duolite A-568; silica gel; In n-heptane; at 50℃; for 6.0h;Enzymatic reaction; | General procedure: 2.2 Adsorption of glycerol on silica gel (0009) Glycerol was adsorbed as follows: 1g of glycerol and 2g of silica gel were mechanically mixed until total adsorption on the solid. 2.3 Lipase-catalyzed esterification (0010) Esterification of glycerol was performed in 10mL flasks, which were kept in a thermostatic bath with temperature control and magnetic stirring. The reaction time was 6h. The reaction was carried out as follows: 110mg of capric acid were dissolved in 3mL n-heptane, then the amount of glycerol adsorbed onto silica fixed to each reaction under study was added. When the reactant mixture reached the selected temperature, the reaction was started by adding 50% of the total amount of enzyme to be added (time 0). The remaining 50% of the biocatalyst was added after 3h of reaction. The values of glycerol, immobilized lipase dosage and reaction temperature were established according to the experimental design explained below. Highly hydrophilic polyols cause loss of enzymatic activity. This may be due to two factors: (1) in a hydrophobic reaction medium, polyols adhere to the support of the lipase impeding access of the acid to the active site, or (2) the hydroxyl groups of the polyol strongly interact with the active site of the enzyme. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.3 g | Example-3 Preparation of <strong>[106266-06-2]Risperidone</strong> Decanoate 150 ml of ethanol and 5 gm <strong>[106266-06-2]Risperidone</strong> were charged in the flask. The reaction mixture was heated at 50-55 C. and stirred for 10 minutes to get clear solution. 2.1 gm decanoic acid solution in 30 ml ethanol was added to the reaction mixture at 40-45 C. The reaction mixture was further cooled to 25-30 C., stirred for 18-20 hours and distilled out completely under vacuum at 50-55 C. The solid was dried under vacuum at 40-45 C. Dry weight: 5.3 gm |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | Decanoic acid 1 (700 mg, 4.06 mrnol) was added to a round- bottom flask and dissolved in THF (5.0 mL) under nitrogen atmosphere at 25 C. CDI (725 mg, 4.47 mmol) was then added and the resulting mixture was stirred at 25 C for 4 h. In a second round-bottom flask, t-butyl malonate (716 mg, 4.47 mmol) was dissolved in THF (4.0 mL) under nitrogen atmosphere at 25 C. The flask was cooled to 0 C and isopropyl magnesium chloride (4.5 mL, 2.0 M in THF, 8.93 mmol) was then added dropwi.se. The resulting mixture was stirred at 0 C for 30 min and then warmed to 50 C for 30 min. After cooling to 0 C, the decanoic acid solution was added via cannula and stirred from 0 C-25 C overnight. The reaction was then quenched with 1 M HC1 (10 mL) and extracted with EtOAc (2 x 20 mL). The combined organic phases were washed with brine, dried with Na2S04 and concentrated in vacuo. The resulting residue was purified by flash column chromatography (98:2 hexanes in EtOAc) to obtain 3 (950 mg, 86% yield). The characterization data for 3 matched that previously reported.1'4 1H NMR (400 MHz, CDC13, 25 C): delta = 3.31 (s, 2H), 2.48 (t, 2H, J= 7.2 Hz), 1.56-1.53 (m, 2H), 1.44 (s, 9H), 1.21-1.18 (m, 12H), 0.85 (t, 3H, J = 6.8 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform; at 20℃; for 6h; | Into 10 mL of chloroform were dissolved 75 mg (0.2 mmol) of <strong>[26687-82-1]arctigenin</strong> and 34.5 mg (0.2 mmol) of decanoic acid. Thereto were added 76.68 mg (0.4 mmol) of the water-soluble carbodiimide and 48 mg (0.4 mmol) of DMAP. In chloroform, the reactive components were caused to react with each other at room temperature for 6 hours. Water was added to the reaction liquid, and this system was stirred. The resultant organic layer was then washed with 1 N HCl, and a saturated solution of NaHCO3 in water. The chloroform layer was distilled off under a reduced pressure to yield <strong>[26687-82-1]arctigenin</strong> decanoate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The linear peptide was assembled by SPPS using Fmoc/tBu protocol. 2-CTC resin of loading 1.6 mmol/g (0.8 g, 0.5 mmol) was pre-activated using 10percent SOCl2 in dry DCM(v/v) overnight. The resin was washed thoroughly using dry DCM and was placed in a 10 mL polypropylene syringe fitted with a polyethylene disc. To this was added Fmoc-Thr(tBu)-OH (198.73 mg, 1 equiv.) and DIEA (25 equiv.) and allowed to react for 1h. After coupling, the resin was washed with DCM/DMF/DCM (4x each) followed by MeOH (0.1 mL) in excess DCM to cap all the unwanted reactive points on the resin, followed by washing with DCM (2x). The Fmoc groups were removed using 20percent piperidine in DMF (v/v) twice (1 min and 10 min), washed with DCM/DMF. Couplings were achieved with Fmoc-amino acid: HBTU/COMU: DIEA (3 : 3 : 6 equiv.) using DMF (2 mL) as the solvent followed by thorough washings with DCM and DMF (10 mL, 4x each). After each coupling, the reaction was confirmed by the ninhydrin test and if positive, coupling was repeated. After the coupling of all the amino acids, decanoic acid (10 equiv., 43.07 mg) was attached to the peptide on-resin using DIC : HOBt (10 equiv. each; 38.7 muL/ 33.8 mg) in DMF (1 mL) and reacting overnight. A small quantity of the peptidyl-resin (5 mg) was cleaved using TFA (0.1 mL) to ensure the formation of the desired product. The product obtained after work-up was verified by MALDI-TOF-MS (Fig. S1). MALDI-TOF-MS: 1307.652 [M+Na] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The linear peptide was assembled by SPPS using Fmoc/tBu protocol. 2-CTC resin of loading 1.6 mmol/g (0.8 g, 0.5 mmol) was pre-activated using 10percent SOCl2 in dry DCM(v/v) overnight. The resin was washed thoroughly using dry DCM and was placed in a 10 mL polypropylene syringe fitted with a polyethylene disc. To this was added Fmoc-Thr(tBu)-OH (198.73 mg, 1 equiv.) and DIEA (25 equiv.) and allowed to react for 1h. After coupling, the resin was washed with DCM/DMF/DCM (4x each) followed by MeOH (0.1 mL) in excess DCM to cap all the unwanted reactive points on the resin, followed by washing with DCM (2x). The Fmoc groups were removed using 20percent piperidine in DMF (v/v) twice (1 min and 10 min), washed with DCM/DMF. Couplings were achieved with Fmoc-amino acid: HBTU/COMU: DIEA (3 : 3 : 6 equiv.) using DMF (2 mL) as the solvent followed by thorough washings with DCM and DMF (10 mL, 4x each). After each coupling, the reaction was confirmed by the ninhydrin test and if positive, coupling was repeated. After the coupling of all the amino acids, decanoic acid (10 equiv., 43.07 mg) was attached to the peptide on-resin using DIC : HOBt (10 equiv. each; 38.7 muL/ 33.8 mg) in DMF (1 mL) and reacting overnight. A small quantity of the peptidyl-resin (5 mg) was cleaved using TFA (0.1 mL) to ensure the formation of the desired product. The product obtained after work-up was verified by MALDI-TOF-MS (Fig. S1). MALDI-TOF-MS: 1307.652 [M+Na] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.9% | 1.5 mmol was added to the reaction vesselCapric acid, 1.5 mmolOf p-nitrobenzoyl chloride,1.5 mmol of triethylamine, 20 mL of anhydrous dichloromethane was added and the mixture was stirred under ice-cooling for 5 minutes;1 mmol of <strong>[38748-32-2]TP</strong> was dissolved in an appropriate amount of anhydrous methylene chloride and slowly added dropwise to the reaction system,Ice bath conditions for 30 minutes, at room temperature to continue the reaction overnight,The reaction was separated and purified by silica gel column to give <strong>[38748-32-2]triptolide</strong> decanoate (390.6 mg). Yield 75.9%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
160.5 mg | With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 16h; | To a solution of decanoic acid (200 mg) and 1-[Bis( dimethylamino )methylene]-1H-1,2,3-triazolo[ 4,5-b ]pyriresultdinium3-oxide hexafluorophosphate (<strong>[148893-10-1]HATU</strong>, 211 mg) in anhydrous DMF (2 ml) was added triethylamine (200 uL with stirring. The resulting solution was further stirred atambient temperature for 16 hours. At the end of reaction, the reactant was purified by HPLC (Protocol B3) and freezedriedto yield the 3H-[1,2,3]triazolo[4,5-b]pyridin-3-yldecanoate (3) as a wax-like solid (160.5 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10268] Compound 2-8 is dissolved in DMF and dichloromethane. DIEA and HI3TU are added thereto, and the mixture is stirred at room temperature. To the resulting suspended solution, Compound 1 is added at room tempera- tare, and the mixture was stirred. The activated solution of Compound 2-18 which is separately prepared [Compound 2-18 is dissolved in DMF and dichioromethane. DIEA and HI3TU are added thereto, and the mixture is stirred at room temperature] was added to the reaction vessel, and the mixture is stirred at room temperature. The mixture is heated to 40 C. and then stirred. To the reaction mixture, is added aqueous saturated sodium bicarbonate solution, the resulting solid is collected by filtration. The resulting solid is washed with water, acetonitrile and dichloromethane to obtain Compound 6-8,18. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With pyridine; triphenyl phosphite; calcium chloride; In 1-methyl-pyrrolidin-2-one; at 60 - 120℃; for 11h; | Moisture in a 250 ml two-neck round flask was eliminated, to which 30 mmol bis (4-aminophenylsulfide), 60 mmol decanoic acid, 1.32 g of calcium chloride, 18.57 ml of triphenylphosphite, 3 ml of pyridine and 22 ml of NMP were added, followed by reaction at 60 C. for 1 hour, at 90 C. for 2 hours and at 120 C. for 8 hours with refluxing. Upon completion of reaction, the reaction mixture was precipitated in methanol. The precipitate was filtered in vacuo and then precipitated again in hot methanol to give a target product. The obtained product was vacuum dried. As a result, N,N'-(4,4'-thiobis(4,1-phenylene))bis(decanamide) powder with white color was obtained (yield: 85%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With tetra(n-butyl)ammonium hydrogensulfate; sodium hydrogencarbonate; In dichloromethane; water; at 0 - 27℃; for 4h; | To a stirred solution of decanoic acid (3 g, 17.42 mmol) in DCM (30 mL) and water (30 mL) was added sodium bicarbonate (5.85 g, 69.7 mmol) and tetrabutylammonium hydrogen sulfate (0.591 g, 1.742 mmol) followed by chloromethyl sulfochloridate (3.45 g, 20.90 mmol) drop-wise at 0 C. Then, the reaction mixture was allowed to warm to 27 C and stirred for 4 hr. The progress of the reaction was monitored by TLC (Si02, 10% EtOAc/Pet. Rf = 0.8, Iodine-active). On completion, the reaction mixture was partitioned between DCM (60 ml) and water (50 mL), separated the organic layer, dried over anhydrous Na2S04, filtered and concentrated under vacuum to afford chloromethyl decanoate (3.8 g, Yield: 89%, pale yellow liquid). 1H NMR (400MHz, CDCI3) d = 5.70 (s, 2H), 2.38 (t, J = 7.9 Hz, 2H), 1 .69-1.63 (m, 2H), 1 .40-1 .18 (m, 12H), 0.88 (t, J = 8.0 Hz, 3H). |
820 mg | A 250 mL rounded bottom flask was charged with 1250 mg (7.27 mmol) of decanoic acid, 20 mL water, 20 mL DCM and 446 mg (1.45 mmol) of tetrabutylammonium hydrogensulfate. After stirring for five minutes, 3660 mg (43.6 mmol) of sodium hydrogen carbonate was added over several minutes. After ten minutes of stirring, the reaction was cooled in an ice water bath, 2400 mg (14.5 mmol, 1.47 mL) of <strong>[49715-04-0]chloromethyl chlorosulfate</strong> was added dropwise over ten minutes, and the reaction was allowed to stir for 18 h at room temperature. The reaction was diluted with 20 mL of DCM and 20 mL water. The aqueous phase was extracted with 20 mL DCM. The combined organic extracts were dried and concentrated under vacuum. The concentrate was chromatographed on a 20 gram silica column with an ethyl acetate/hexane gradient from 0 to 30%. Similar fractions were combined and concentrated under vacuum to yield 820 mg of an oil with NMR consistent with assigned structure. XH NMR (CDCI3) d 5.70 (s, 2H), 2.13-2.58 (m, 2H), 1.65 (br t, J=7.2 Hz, 2H), 1.13-1.39 (m, 12H), 0.74-1.00 (m, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2,3,4,5,6-pentahydroxy-hexanal; cytochrome b5; glucose dehydrogenase from Bacillus megaterium; rabbit cytochrome P450 monooxygenase; rat cytochrome P450 reductase; 1,2-dilauroyl-sn-glicero-3-phosphatidylcholine; NADPH; superoxide dismutase; catalase from bovine liver; In aq. phosphate buffer; dimethyl sulfoxide; at 30℃;pH 7.5;Enzymatic reaction; | General procedure: Conversions of fatty acids 1-8 and fatty alcohols 9-12 were carried out in 50mM potassium phosphate buffer, pH 7.5 and a total reaction volume of 100muL. Reaction mixtures contained 0.25muM CYP4B1, 0.5muM CPR, 0.25muM cytochrome b5, 100 U mL-1 superoxide dismutase, 1000 UmL-1 catalase, 25 U mL-1 GDH, 20mM glucose, 25mugmL-1 DLPC, 200muM substrate (from a 10mM stock solution dissolved in DMSO) and 200muM NADPH. Samples were incubated at 30C for 90min; this reaction time was chosen as an almost complete substrate conversion (as achieved for C12 4 after 120min) was not desirable, so as to allow comparison of the conversion values for the individual substrates and also between the two CYP4B1 isoforms. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2,3,4,5,6-pentahydroxy-hexanal; cytochrome b5; glucose dehydrogenase from Bacillus megaterium; human cytochrome P450 monooxygenase; rat cytochrome P450 reductase; 1,2-dilauroyl-sn-glicero-3-phosphatidylcholine; NADPH; superoxide dismutase; catalase from bovine liver; In aq. phosphate buffer; dimethyl sulfoxide; at 30℃;pH 7.5;Enzymatic reaction; | General procedure: Conversions of fatty acids 1-8 and fatty alcohols 9-12 were carried out in 50mM potassium phosphate buffer, pH 7.5 and a total reaction volume of 100muL. Reaction mixtures contained 0.25muM CYP4B1, 0.5muM CPR, 0.25muM cytochrome b5, 100 U mL-1 superoxide dismutase, 1000 UmL-1 catalase, 25 U mL-1 GDH, 20mM glucose, 25mugmL-1 DLPC, 200muM substrate (from a 10mM stock solution dissolved in DMSO) and 200muM NADPH. Samples were incubated at 30C for 90min; this reaction time was chosen as an almost complete substrate conversion (as achieved for C12 4 after 120min) was not desirable, so as to allow comparison of the conversion values for the individual substrates and also between the two CYP4B1 isoforms. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With potassium hydroxide; In ethanol; | General procedure: In the next step, alkyltrimethylammonium chlorides3a-c as prepared above (0.07 mol) were dissolved in ethanol(20 mL) and weighed precisely. The exact amount ofchloride ions was determined by AgNO3 titration of smallsamples and the required equimolar amounts of carboxylicacids 4a-c were weighted and added. 95% of KOH, requiredfor neutralization, was weighed as solid pellets. Afterall of the added solid KOH dissolved and KCl precipitated(1 hour), the remaining KOH was titrated as anapproximate 0.25 M solution of KOH in ethanol until potentialof glass electrode dropped below -250 mV whichwas previously determined as the potential of the inflectionpoint. Solutions were filtered to separate the filtrate containingthe products from the precipitated KCl. Filtrateswere concentrated under reduced pressure subsequentlyprecipitating more KCl which was filtered to obtain filtrate containing desired alkyltrimethylammonium carboxylates5a-e in quantitative yields. Solutions were dried first underreduced pressure and followed by high vacuum. However,due to increased solubility of KCl in the presence of theproducts up to 3% of KCl remains in the final product asdetermined by AgNO3 titration and TG analysis. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With trichlorophosphate; for 12h;Reflux; | General procedure: A mixture of <strong>[2760-98-7]benzene-1,3-dicarbohydrazide</strong> (0.97 g, 1 mmol) and 2 mmol of carboxylic acid in 10 ml of phosphorus oxychloride was refluxed for 12 h. The reaction mixture was slowly poured over crushed ice and kept overnight. The resulting solid was washed with aqueous NaHCO 3 and then with water and recrystallized from dimethyl formamide. |
Tags: 334-48-5 synthesis path| 334-48-5 SDS| 334-48-5 COA| 334-48-5 purity| 334-48-5 application| 334-48-5 NMR| 334-48-5 COA| 334-48-5 structure
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