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CAS No. : | 111-20-6 | MDL No. : | MFCD00004440 |
Formula : | C10H18O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CXMXRPHRNRROMY-UHFFFAOYSA-N |
M.W : | 202.25 | Pubchem ID : | 5192 |
Synonyms : |
Sebacic acid
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.73 |
TPSA : | 74.6 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) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.77 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 1.55 |
Log Po/w (SILICOS-IT) : | 1.71 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.83 |
Solubility : | 3.0 mg/ml ; 0.0148 mol/l |
Class : | Very soluble |
Log S (Ali) : | -3.31 |
Solubility : | 0.0997 mg/ml ; 0.000493 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.87 |
Solubility : | 2.72 mg/ml ; 0.0135 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.67 |
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 |
---|---|---|
100% | With boron trifluoride at 65℃; for 0.333333h; | |
97% | With modification of hypercrosslinked supermicroporous polymer (HMP-1) via sulfonation (HMP-1-SO3H) at 24.84℃; for 12h; Green chemistry; | |
96% | With Fe3O4 immobilized thiol functionalized mesoporous silica at 24.84℃; for 20h; |
92% | for 12h; Heating; | |
90.8% | With sulfuric acid for 4h; Heating; | |
81% | With thionyl chloride | |
78% | With 6H2O*Na3[AlMo6O18(OH)6] at 100℃; Green chemistry; | Esterification General procedure: The esterification reaction was carried out in a reaction tube with oil bath pot stirred magnetically. The esterification was carried at different temperatures by varying the catalyst amount (0.5-1.5 mol.%), molar ratio (2:1-6:1), and reaction time (4-12 h). Taking the preparation of dipropyl succinate as an example, 1.18 g of succinic acid,2.4 g of propanol, and 0.1170 g of [AlMo6] were added to the reaction test tube and then stirred at 100° C for 8 h. After esterification, the catalysts were separated from reaction liquid by gravity separation method and subjected to subsequent extraction and concentration to obtain purified dipropyl succinate. Other diester products were obtained by the same preparation method. |
With sulfuric acid; 1,2-dichloro-ethane | ||
With dihydroxodifluoroboric acid | ||
With sulfuric acid | ||
With hydrogenchloride | ||
With toluene-4-sulfonic acid | ||
With sulfuric acid for 3h; Heating; | ||
With sulfuric acid Heating; | ||
With thionyl chloride at 20℃; for 6h; | ||
With sulfuric acid for 2h; Reflux; | ||
218 mg | With HZnPS-1, porous sulfonated zinc phosphonate material at 24.84℃; for 24h; | |
With acidic cation exchange resin Amberlyst 70 at 50 - 160℃; Flow reactor; Green chemistry; | General procedure: Decanedioic acid and various alcohols at a respective weight ratio of 1:5 were mixed respectively at 50° C., and introduced into the lower part of the vertical reactor at a liquid hourly space velocity (LHSV) of 6 hour-1. The reaction temperature was 160° C. The analysis results of the products were shown in Table 2. | |
98 %Spectr. | With mesoporous 1-butyl-3-methylimidazolium supported sulfated zirconia nanocrystal at 59.84℃; for 8h; Inert atmosphere; Green chemistry; | 2.4. Esterifiaction of long chain fatty acids and transesterificationreactions General procedure: 2.4. Esterifiaction of long chain fatty acids and transesterificationreactionsFor each of the catalytic reaction 1 mmol of the reactant fattyacid was dissolved in 0.96 g methanol taken in a 50 ml round bottomflask. Then 80 mg of M-IL-SZO-1C catalyst was added into the RBflask. The reaction mixture was refluxed at 333 K for 8 h under thenitrogen atmosphere. To study the progress of the reaction, thereaction mixtures were collected at different time intervals and theprogress of the reactions were monitored by TLC. |
With sulfuric acid at 20℃; for 0.0541667h; | ||
80 %Spectr. | With W(OTf)6 Reflux; | |
With sulfuric acid for 2h; Reflux; | Monomethyl sebacate (4) Concentrated H2SO4 (2.4 ml, 44.2 mmol) was added to a solution of acid 3 (5.0 g, 24.7 mmol) in MeOH (25 ml). The reaction mixture was heated under reflux for 2 h, then cooled to room temperature and poured into H2O (100 ml). The resulting mixture was extracted with PhH (5×25 ml). The combined organic fractions were washed with saturated aqueous NaCl (3×25 ml), 5% aqueous NaHCO3 (3×25 ml), and H2O (3×25 ml). The organic layer was separated, dried over MgSO4, and evaporated to dryness under reduced pressure. The residue was dissolved in MeOH (20 ml), then a suspension of Ba(OH)2 (4.8 g, 15.2 mmol) in MeOH (30 ml) was added. The reaction mixture was kept at room temperature for 2 h. The precipitate was filtered off, washed with MeOH, and suspended in H2O (200 ml). pH was adjusted to 3 by the addition of 4 M HCl, and the resulting mixture was extracted with CH2Cl2 (5×25 ml). The combined organic layers were dried over MgSO4 and evaporated to dryness. Yield 2.5 g (46%), white powder, mp 43-44°C (mp 41-43°C (EtOAc)12). 1H NMR spectrum, δ, ppm (J, Hz): 1.24 (8H, br. s, (CH2)4); 1.45-1.54 (4H, m, CH2(CH2)4CH2); 2.18 (2H, t, J = 7.4, CH2CO); 2.28 (2H, t, J = 7.4, CH2CO); 3.58 (3H, s, COOCH3). Found, %: C 61.04; H 9.55. C11H20O4. Calculated, %: C 61.09; H 9.32. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acidic cation exchange resin Amberlyst 70; at 50 - 160℃;Flow reactor; Green chemistry; | General procedure: Decanedioic acid and various alcohols at a respective weight ratio of 1:5 were mixed respectively at 50 C., and introduced into the lower part of the vertical reactor at a liquid hourly space velocity (LHSV) of 6 hour-1. The reaction temperature was 160 C. The analysis results of the products were shown in Table 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50.8% | hydrogenchloride; In ethanol; dibutyl ether; | (1) 40.5 g of sebacic acid and 25.8 g of <strong>[110-40-7]diethyl sebacate</strong> were stirred at 100 C. in di n-butylether in the presence of conc. hydrochloric acid for 5 hours while ethanol was added dropwise. Subsequently, the mixture was poured into hexane, then the precipitated sebacic acid was removed, and subjected to extraction with aqueous alkali solution. The resulting extract was acidified, and extracted with ethyl acetate, and further concentrated, to obtain 9-ethoxycarbonylnonanoic acid in an amount of 23.4 g in a yield of 50.8%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With 3-n-Pentadecylphenol; water; sodium hydroxide; at 230 - 250℃; for 8h;Dean-Stark; | Example 2: 1L Kettle equipped with heater, condenser, dean-stark apparatus, mechanical stirrer was charged with 90.7 g sodium hydroxide (2.267 mole) dissolved in water (50% w/w), and 38.12 g PDP (0.125 mole). Temperature was gradually increased to 130C to remove water and then to 250C. 170 g of <strong>[141-22-0]ricinoleic acid</strong> (0.57 mole) was added slowly, and temperature was maintained between 230 and 250C. Water and octanol/octanal were initially collected, and then temperature was maintained at 250C for 8 hrs. Reaction mass was taken out of kettle and dissolved in water at 90C. At this temperature pH of the solution was reduced to 6.2. Oily layer containing PDP which separated out was filtered. The aqueous layer containing mono-sodium salt of sebacic acid was further acidified to pH 2.0. On cooling, the white product which precipitated out was filtered and recrystallized in water. Yield: 73% and purity: 98%. |
70% | With sodium hydroxide; phenol; In water; at 250 - 290℃; for 8.5h;Dean-Stark; | Example 2: 1L Kettle equipped with heater, condenser, dean-stark apparatus, mechanical stirrer was charged with 114 g sodium hydroxide (2.85 mole) dissolved in water (50% w/w), 49.3 g phenol (0.524 mole), thus corresponding to a 29 % wt phenol w.r.t. <strong>[141-22-0]ricinoleic acid</strong>. Temperature was gradually raised to 250C in 3hrs. At 250C 170g <strong>[141-22-0]ricinoleic acid</strong> (0.57 mole) was added slowly in 1.0 hr. Water and 2-octanol/2-octanone were collected. Temperature was maintained at 250C for 2 hrs. Then temperature was increased to 270C and maintained for 2 hrs. Thereafter temperature was increased to 290C and maintained for 0.5 hr. Reaction mass was taken out of kettle and powdered. Said powdered mixture was subjected to methanol reflux (5.0 ml/g w.r.t theoretical yield of sebacic acid) four consecutive times. After methanol reflux down-stream work-up was same as in Example 1. Sebacic acid having yield 70% and purity 99.5% was obtained. Waste water collected contained phenol 30 ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With Candida antarctica lipase B; In cyclohexane; at 45℃; for 6.0h; | General procedure: A (nano)biocatalyst (10-200 mg/l mmol of dicarboxylic acid) wasintroduced into a 10 mL round-bottom flask. Next, decane (20 wt. % peracid, internal standard), solvent (0-2 mL/L mmol of acid), dicarboxylicacid (1.0 mmol) and alcohol (2.0-32.8 mmol) were successively added.The reaction mixture was then inserted into the thermostatic shaker(250 rpm) at 25-45 C and the reaction was carried out for 2-24 h.During the reaction, 10 mul of the samples (diluted with acetonitrile)were periodically collected to monitor the reaction progress by GC-FID.After the completion of the reaction, the (nano)biocatalyst was filteredand washed with 20 mL of cyclohexane. The filtrate was concentratedusing a rotary evaporator (7 mbar, 110 C, 6 h for di-n-butyl esters and5 mbar, 135 C, 8 h for 2-ethylhexanol esters) to remove cyclohexaneand alcohols. The esters were purified by column chromatographyusing Al2O3 as the stationary phase and CH2Cl2 as the eluent. NMRspectra are available in Supplementary Information (Figs S9-S24). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With diethyl cyanophosphonate; triethylamine In tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With K5<CoW12O40> In toluene at 85℃; for 9h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: hydrazine hydrate / ethanol / 3 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 95 percent Chromat. / methyl iodide / toluene / 60 h / 100 - 110 °C 2: 13.0 g / H2O / 0.17 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-methyldecanal; Castor oil With sodium hydroxide In water at 200 - 300℃; Stage #2: With sulfuric acid In water | 12 EXAMPLE 12: WITH 2-METHYL UNDECANAL AND CASTOR OIL The same reactor arrangement was used for this experiment as was used in example 1. 1300 parts of 85% sodium hydroxide was added to the reactor and then preheated to 200-210° C. Then 1300 parts castor oil were slowly added over two hours. 600 parts of 2-methyl undecanal was carefully added separate from the castor oil. 2 -methyl undecanal is known to oxidize to 2-methyl undecanoic acid under these test conditions. A small amount of steam was added sub-surface, during the first two hours of reaction. The ammeter on the reactor motor showed 1.2 amperes. Samples taken during the first two hours of reactions at the point of maximum viscosity could be observed as a flowable liquid. Octanol-2 was distilled from the reactor at 200-210° C. with the addition of steam. After two hours at 210° C., the octanol-2 evolution was almost complete. The temperature was raised to 300° C. and held at this temperature until hydrogen evolution had stopped. 400 parts of crude octanol-2 containing 6% octanone-2 were recovered. The sodium salts from the reaction were diluted with water and acidulated with sulfuric acid. 440 parts of 2 -methyl undecanoic acid were recovered by vacuum distillation for reuse. Sebacic acid was extracted with hot water and 475 parts were crystallized from the water solution. There was some evidence in the by-product recovery that some of the 2-methyl undecanal polymerized through an aldol condensation. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: lauric acid; 1,10-decanedioic acid; 2-butyl-2-ethylpropane-1,3-diol at 200 - 220℃; for 7h; Stage #2: With triethylamine at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 1,10-decanedioic acid; cis-Octadecenoic acid; 2-butyl-2-ethylpropane-1,3-diol at 200 - 220℃; for 7h; Stage #2: With triethylamine at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 1,10-decanedioic acid; 2-butyl-2-ethylpropane-1,3-diol; Octanoic acid at 200 - 220℃; for 7h; Stage #2: With triethylamine at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 1,10-decanedioic acid; 2-butyl-2-ethylpropane-1,3-diol; nonanoic acid at 200 - 220℃; for 7h; Stage #2: With triethylamine at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81.7% | With sodium hydroxide; sodium nitrate In water | Run #1 Run #1 A 2 liter Parr reactor was charged with 960.0 grams of heat transfer fluid, CALFLO-AF, recycled from example 8. A 50 percent by weight aqueous solution of 103.8 grams of sodium hydroxide was added while heating and stirring to obtain a uniform dispersion in the heat transfer fluid. The temperature of the heat transfer fluid and alkali mixture was heated to 285° C. A mixture of 8.7 grams of sodium nitrate dissolved in 10 grams of water and 156.0 grams of methyl ricinoleate was added to the hot alkali solution over a 3 hour period. After the addition the reaction mass was stirred an additional 4.4 hours. The reaction was then diluted with 3.3 liters of 90° C. water. The alkaline solution was acidified to pH 6 with 50 percent by weight sulfuric acid. A three-phase split immediately occurred. The bottom aqueous phase was separated from the middle by-product layer and the top heat transfer fluid layer. The bottom phase was further acidified to pH 2.0 and cooled to 15-20° C. The sebacic acid was recovered by filtration and vacuum dried at 105° C. for 12 hours. The above method yielded 81.7% of sebacic acid, with a purity of 96.2% C10 dibasic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 10 Preparation of dioctyltin sebacate from sebacic acid Sebacic acid and dioctyltin oxide are introduced into a screw drier in accordance with Example 4b. At the exit, dioctyltin sebacate (compound 7) is obtained as a white free-flowing powder. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; In chlorobenzene; at -15 - 120℃; | Example 19: Formation of Macrocyclic Dibutyltin Dicarboxylate Compound; As shown in Figure 19, a macrocyclic dibutyltin dicarboxylate compound can be formed by using two reactants 1 (a dicarboxylic acid) and 2 (a dibutyltin bisacetate) through a desired reaction pathway that comprises: (i) condensation reaction of one molecule of 1 and one molecule of 2, forming a linear intermediate product with oligomerization number of one that is susceptible to further undesired oligomerization in forming undesirable oligomers, and (ii) cyclization of said linear intermediate product, forming a macrocyclic dibutyltin dicarboxylate compound.In the present invention, this reaction can be carried out in a solvent system that contains: (1) chlorobenzene as the reacting solvent for dissolving the starting materials 1 and 2, (2) dimethylacetamide as the co-solvent for facilitating phase-separation of the cyclic end product 4 from the starting materials, linear intermediate product 3, where n = 1, and undesired oligomers 3, where n > 1, and (3) acetic acid as the equilibrium control agent to modulate formation of undesired oligomers 3, where n > 1. The concentration of the starting materials 1 and 2 is preferably higher than 0.4 M. The reaction temperature is preferably within a range of from about -15 C to about 120 C, and the reaction duration is within a range of from about 4 hours to about 72 hours. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | dibutyltin(II) dilaurate; In toluene; | EXAMPLE 5 Following the procedure of Example 2, a mixture of 87.1 grams (0.5 mole) of sebacic acid, 146.5 grams (1.25 moles) of 1,4-dioxanemethanol, 50 milliliters of toluene and 0.2 gram of dibutyltin dilaurate catalyst yields a waxy product in 87 percent yield which is recrystallized from an isopropanol-water mixture to give the colorless bis-1,4-dioxanemethanol sebacate. |
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 |
---|---|---|
at 240℃; for 5 - 6h; | Anhydrous polyol P2 (36.4 g: 0.2 mol), dicarboxylic acid DA2 (32.3 g; 0.16 mol), monocarboxylic fatty acid FA2 (136.1 g; 0.4 mol), catalyst Cat2 [H3PO3 (0.26 g; 1.59 mol% on polyol) and NaOH (0.64 g 50% aqueous solution; 4 mol% on polyol)] were charged to a 250ml round bottomed flask fitted with a propeller stirrer, side-arm water condenser and collection flask, nitrogen sparge thermometer (thermocouple) and isomantle. The mixture was heated under stirring (300 rpm) to 24O0C under nitrogen sparge removing water of reaction through the condenser. The reaction was monitored by acid value and stopped when the acid value was less than 10 (after 5 to 6 hrs) and the product discharged. The measured molecular weight was Mn 3670; Mw 14700 and MP 640C. | |
potassium carbonate; at 170℃; under 75.0075 Torr; for 5h; | Synthesis Example SE2 - Poly(sorbitol sebacate) behenate Anhydrous P2 (32.76 g; 0.18 mol), DA2 (18.18 g; 0.09 mol), FA2 (91.80 g; 0.27 mol) and Cat1(1.86 g; 7.5 mol% based on polyol) were charged to a reaction vessel as described in SE1 and the mixture heated with stirring (300 rpm) to 17O0C under nitrogen sparge and at a vacuum of 100 mbar (gauge). The reaction was monitored by acid value and stopped when this fell below 20 (after 4 to 5 hrs) and the product discharged. The measured molecular weight was Mn 1480; Mw 3220 | |
potassium carbonate; at 170℃; under 75.0075 Torr; for 9.5h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). |
sodium hydroxide; at 210℃; for 4.5h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). | |
at 240℃; for 4h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 220℃; for 4 - 5h; | P1 (100.0 g; 1.09 mol), DA2 (175.6.2 g; 0.87 mol), FA2 (369.6 g; 1.09 mol) and Cat 3 (0.89 g; 1 mo.% on polyol) were charged to a 1 I round bottomed flask fitted as described in SE1 and the mixture heated with stirring (300 rpm) to 22O0C under nitrogen sparge. The reaction was stopped when the acid value fell below 5 (after 4 to 5 hrs) and the product discharged. | |
toluene-4-sulfonic acid; at 170℃; under 75.0075 Torr; for 3.5h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). | |
phosphorous acid; at 220℃; for 4h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). |
phosphorous acid; at 220℃; under 75.0075 Torr; for 6.5h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). | |
at 240℃; for 4.5h; | The products made in the Synthesis Examples and the reaction conditions used are summarised in Table 1 below. Amounts of polyol diacid and fatty acid are molar proportions (based on polyol = 1) and of catalyst are mole percent (based on polyol). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79.9% | In methanol; ethanol; | Bis(N-imidazolyl)methane (0.0150 g, 0.1 mmol) was dissolved in 1 mL ethanol. To this solution was added sebacic acid (0.020 g, 0.1 mmol) in 5 mL methanol. Colorless prisms were afforded after several days of slow evaporation of the solvent, yield: 0.0280 g, 79.90%. mp 128-129 C. Elemental analysis: Calc. for C17H26N4O4(350.42): C, 58.21; H, 7.42; N, 15.98. Found: C, 58.16; H, 7.35; N, 15.94. Infrared spectrum (KBr disk, cm-1): 3572s(nu(OH)), 2938s, 2855 m, 2504 m, 1913 m, 1644s(nu(CO)), 1509 m, 1457 m, 1364 m, 1290s(nu(CO)), 1226s, 1186s, 1089s, 939 m, 896 m, 822 m, 745 m, 682 m, 625 m. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | Stage #1: 1,10-decanedioic acid With dmap; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; diisopropylamine In N,N-dimethyl-formamide at -20℃; for 0.333333h; Stage #2: abacavir In N,N-dimethyl-formamide at -20 - 20℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; diisopropyl-carbodiimide; In N,N-dimethyl-formamide; at 20℃; | General procedure: Nucleoside (AZT, FLT, or d4T, 0.58 mmol), fattyacid (HOOC(CH2)nCOOH, (suberic acid (octanedioic acid,n = 8), sebacic acid (decanedioic, n = 10), and dodecanedioic acid(n = 12), 3.8 mmol), 2-(1H-benzotriazole-1-yl)-1,1,3,3-tetramethyluroniumhexafluorophosphate (HBTU, 720 mg, 1.9 mmol), 1-hydroxybenzotriazole (HOBt (255mg, 1.2 mmol), diisopropylcarbodiimide (DIC, 200 muL, 1.15 mmol), and N,N-diisopropylethylamine(DIPEA, 2 mL, 15 mmol) were dissolved in dry N,N-dimethylformamide(DMF, 10 mL). The reaction mixture was stirred at room temperature overnight.The completion of reaction was confirmed by TLC. The mixture was concentratedand dried under vacuum. The residues were purified with reversed phase HPLCusing C18 column and water/acetonitrile as solvents (Table S1). The purityof the final products (>95%) was confirmed by using a Hitachi analytical HPLC system on a C18column using water:acetonitrile (30:70 v/v) at a constant flow rate of 1 mL/minwith UV detection at 265 nm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With toluene-4-sulfonic acid In toluene at 120℃; Dean-Stark; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; N,N-dimethyl-formamide; at 0 - 25℃;Inert atmosphere; | Decanedioic acid (1 g, 4.9 mmol), cat. DMAP, and 1-(2-nitrophenyl) ethanol (613 mg, 3.7 mmol) were dissolved in DMF (10 mL), and the solution was cooled to 0 °C. To the mixture was added EDCI (1.2 g, 6.4 mmol) and the reaction was stirred overnight warming up to RT. The solution was taken up into EtOAc (150 mL) and washed with water, 1N HCl, and sat. NH4Cl solution. The organic layer was dried over Na2SO4. The volatiles were evaporated and the residue was purified on silica gel chromatography (gradient EtOAc:hexanes, 1:3-1:2), affording product 1b as a thick oil in 62percent yield. 1H NMR (300 MHz, CDCl3): delta = 1.22-1.29 (m, 8 H), 1.55-1.63 (m, 7 H), 2.30 (dt, 4 H, J1 = 5.7 Hz, J2 = 1.8 Hz), 6.31 (q, 1 H, J = 6.6 Hz), 7.38-7.44 (m, 2 H), 7.60 (d, 1 H, J = 5.1 Hz), 7.91 (d, 1 H, J = 8.1 Hz). 13C NMR (75 MHz, CDCl3): delta = 22.2, 24.8, 25.0, 29.1, 29.2, 34.2, 34.5, 68.1, 124.6, 127.4, 128.6, 133.7, 138.3, 147.9, 172.9, 180.3. HRMS: m/z calcd for C18H25NO6 [M + H]+: 352.1760; found: 352.1749. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.6% | With titanium(IV) oxide sulfate; In 5,5-dimethyl-1,3-cyclohexadiene; at 150℃; | Example 1 Into a 250 ml four-necked flask equipped with a stirrer and a water separator and a reflux device, 20.2 g (0.1 mol) of sebacic acid, 35.1 g (0.3 mol) of N, N-diethylaminoethanol, (0.2mol) of water, filtered to remove the catalyst (direct reuse), the filtrate transferred to another 250ml of three bottles, vacuum distillation (20ml), the reaction mixture was heated to 150 C, After recovery of the solvent, recovery of excess diethylaminoethanol and recovery of the low boiling point substance, 3.0 g of activated clay was added and the mixture was stirred for 30 minutes. The temperature was lowered to 80 C or lower, and a pale yellow oily liquid, sebacic acid bis Amino ethanolate 37.04 g, yield 92.6%. And then sebacic acid bis diethylamino ethanol ester and two times the citric acid mixed with stirring heated to 100 C, the citric acid after melting, cooling crystallization crystallization, which is a white powder solid product sebacic acid two two Amino ethanol ester citrate. Its melting point: 98 . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | In ethanol; water; for 0.5h; | General procedure: To a 10 ml of ethanol-H2O mixed solution containing H2NPA(0.20 mmol) and <strong>[1004-38-2]TAP</strong>I (0.10 mmol) was stirred for half an hourcontinually. The resulting clear solution was evaporated at20e25 C, and an irregular, colorless bulk crystal was obtained afterseven days. The resulting crystals were filtered and dried afterrinsed with ethanol-H2O mixed solution. Yield: 70%. Analysiscalculated for C12H14N6O7: C, 40.64; H, 3.95; N, 23.71%. Found: C,40.35; H, 4.00; N, 23.51%. Infrared spectrum (KBr disc, cm1):3441s, 3409s, 3208m, 3082m, 2416w, 1679s, 1651s, 1607s, 1569s,1538s, 1454m, 1431m, 1413m, 1351s, 1261m, 1155m, 1133w, 1077w,972w, 912m, 843w, 830m, 810m, 782s, 763m, 705s, 661w, 587m,532s. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With triethylamine at 160℃; for 5h; Autoclave; Green chemistry; | Methylation of carboxylic acids with dimethylcarbonate. General procedure General procedure: Into a stainless steel pressure microreactor of capacity 17 mL was charged 5 wt % of zeolite NaY-Bf, 100 mmol of carboxylic acid, and 300-400 mmol of dimethyl carbonate, the reactor was hermetically closed, and the reaction mixture was heated at 180-200°C for 5 h. On completion of the reaction the reactor was cooled to room temperature, opened, the reaction mixture was filtered through a bed of Al2O3. Unreacted dimethyl carbonate was distilled off, the residue was distilled at atmospheric pressure or in a vacuum, or it was crystallized from ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrabutoxytitanium; at 220℃; under 760.051 Torr; for 10h;Inert atmosphere; | A solution of 2,2,6,6-tetramethylpiperidinol and sebacic acid at a molar ratio of 2.35: 1 was passed into the reaction vessel using magnetic stirringThe addition of 2,2,6,6-tetramethylpiperidinol and sebacic acid were carried out and heated to 220 C to melt and mix them.Nitrogen was introduced into the reactor, the reactor was evacuated,The reaction was carried out and the pressure in the reactor was maintained at a standard atmospheric pressure. Then, n-butyl titanate was added to the reactor in a molar amount of 12%To react,And the gas in the reactor is released every 2 hours,And constantly add nitrogen;The duration of the reaction was 10 hours,The conversion of sebacic acid in the reaction was 98.1%After completion of the reaction, the temperature of the reactants was lowered to 100 C and carried out while hotFilter; then the filtrate cooled to room temperature, precipitation of crystals, and through the water,Recrystallization or evaporation of the way, directly get pure(2,2,6,6-tetramethyl-4-piperidyl) sebacate having a degree of 99.8% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85.7% | at 110℃; for 6h; | With stirring, first mix the product containing intermediate M1 obtained in step (1) with 0.1 mol of sebacic acid.Heat to 110C, react for 6 hours, distill off the solvent and dry with calcium oxide at 70C. Obtain the sample and recrystallize the product more than three times with acetone solvent to obtain polymerizable functional monomer D1. Calculated and Tested The yield was 85.7% and the monomer purity was 99.6%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide at 20℃; for 15h; | 2.2. Synthesis of supramolecular hydrogen bonded liquid crystal complex General procedure: The binary liquid crystalline complexes, ADA/8OBA, AZA/8OBA, andSEA/8OBA are formed by addition of two moles of mesogenic 4-(octyloxy)benzoic acid with one mole of Adipic acid/Azelaic acid/Sebacic acid in dimethyl formamide, respectively. Furthermore, theyare subjected to continuous stirring for 15 h at room temperature (25°C) until a white precipitate forms in a dense solution.When excess dimethylformamide (DMF) is dried, white crystalline crude complexesare obtained and recrystallized with dimethyl sulphoxide (DMSO). Finally,intramolecular double hydrogen-bonded liquid crystalline complexesare synthesized, and the formation of hydrogen bonds isconfirmed by FTIR analysis. The molecular structure of the synthesizedsupramolecular hydrogen-bonded liquid crystal complex is shown inFig. 2, where n is number ofCH2methylene spacer units of dicarboxylicacids, (for n=4, 7, 8). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetone; | Tenofovir alafenamide (about 1 g) was mixed with sebacic acid (about 0.4 g) and acetone (about 10 mL). The solution was put in a glass vial with an open lid and allowed to evaporate. Tenofovir Alafenamide Sebacate Form I was isolated and characterized as discussed below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | 0.61 g (3 mmol) of sebacic acid was dissolved in 15 ml of anhydrous dioxane, and after adding 0.25 g (2.5 mmol) of triethylamine, 0.28 g (2.4 mmol) of thionyl chloride was added dropwise, and vacuum nitrogen was added dropwise. The mixture was refluxed at 110 C for 4 h. 0.78 g (3.2 mmol) of <strong>[95058-81-4]gemcitabine</strong> was added, and 0.19 g (1.5 mmol) of triethylamine was added dropwise thereto at room temperature, and the mixture was subjected to vacuum nitrogen-protection overnight, and the reaction was completed by TLC. The reaction mixture was concentrated under reduced pressure to give a red brown oil. Column chromatography gave a white solid in 53% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | General procedure: A mixture of the corresponding dicarboxylic acids (3.4 mmol) and <strong>[1937-19-5]aminoguanidine hydrochloride</strong> (1.88 g, 17 mmol) in water (2 mL) was irradiated in a 10 mL seamless pressure vial using microwave system operating at maximal microwave power up to 300 W at 220 C for 15 min. After cooling to the ambient temperature, 1 mL of 17 M aq. NaOH solution was added to the vial and the reaction mixture was irradiated again at 200 C for 10 min. After cooling to the ambient temperature, the precipitated solid was filtered, washed with cold water and recrystalised from water to give desired products 6, 11-17. The reaction was also replicated in an increase scale of dicarboxylic acids (17 mmol) and <strong>[1937-19-5]aminoguanidine hydrochloride</strong> (9.40 g, 85 mmol) increasing the base and solvent quantities proportionally. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | General procedure: A mixture of sebacic acid (0.101 g, 0.5 mmol), Cd(NO3)2·4H2O(0.154 g, 0.5 mmol), 1,2-mbix (0.134 g, 0.5 mmol) and water (10 mL)was stirred for 30 min. The pH value of the mixture was adjusted to 6.0with 1 mol L-1 NaOH solution, and then the resulting mixture wastransferred and sealed in a 25 mL Teflon-lined stainless-steel containerand heated at 160 C for three days. After slowly cooled to room temperature, the brown crystals of 1 were collected. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With 4-methyl-morpholine; 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; N,N-dimethyl-formamide; at 0 - 20℃; for 12h;Inert atmosphere; | General procedure: To a stirred solution of succinic acid (680mg, 5.8mmol) in DMF (10mL) was added anhydrous DCM (150mL). Then the mixture was cooled to 0C, NMM (1.16g, 11.5mmol), VHL-1 (1.0g, 2.3mmol), HOAT (63mg, 0.46mmol) and EDCI.HCl (530mg, 2.8mmol) were added sequentially. The solution was purged and refilled with nitrogen. The resulting mixture was stirred at room temperature for 12h. The reaction mixture was quenched with water (1mL). After concentration, the residue was purified reverse phase ISCO (C18) to afford the desired compound s-4a (4-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-4-oxobutanoic acid) (s-4a) (0.82g, 65% yield) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 10h; | Sebacic acid was used as a raw material (202 mg, 1 mmol), dissolved in 20 mL of DMF, and HATU (1140 mg, 3 mmol), DIPEA (774 mg, 6 mmol), LDK378 (279 mg, 0.5 mmol) were stirred at room temperature for 10 h.The reaction progress was monitored by TLC. After the reaction was completed, the reaction was quenched with 30 mL of water. After the aqueous layer was extracted with EA, the organic layers were combined, backwashed with saturated brine, dried over anhydrous sodium sulfate, concentrated under reduced pressure, and then DCM / MeOH. Column chromatography was performed as the mobile phase. A white solid was obtained with a yield of about 53%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; C51H53ClOP3Ru(1+)*ClO4(1-) In 1,2-dimethoxyethane at 160℃; for 24h; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; Inert atmosphere; | II.7 [00258] bis((4R,4aS, 7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,3,4,4a,5,6, 7, 7a- octahydro-lH-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) decanedioate (Naltrexone-Seb - Naltrexone, Compound 6) [00259] To a stirred solution of naltrexone hydrochloride (378 mg, 1.00 mmol) in dry DCM (50 mL) under nitrogen was added 4-(dimethylamino)pyridine (244 mg, 2.0 mmol), sebacic acid (101 mg, 0.50 mmol) and N-(3-Dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (383 mg, 2.00 mmol) and the mixture was stirred overnight. The mixture was concentrated onto 2 g reverse phase silica. Purification was performed by reverse phase automated chromatography (aqueous- MeCN gradient). Product containing fractions were combined and concentrated to give the product as an off-white solid (294 mg, 69%). Melting point: 86 °C. HPLC (Method 2) retention time: 8.9 min, ESI MS+ Found, C50H61N2O10+ Mass: 849.43 1H NMR (400 MHz, DMSO) d 6.82 (d, J = 8.2 Hz, 2H), 6.71 (d, J = 8.2 Hz, 2H), 5.14 (s, 2H), 4.91 (s, 2H), 3.17 (d, J = 5.6 Hz, 2H), 3.09 (s, 2H), 3.04 (s, 2H), 2.97 - 2.84 (m, 4H), 2.67 (dd, J = 12.0, 5.0 Hz, 2H), 2.64 - 2.51 (m, 8H), 2.44 - 2.31 (m, 6H), 2.15 - 2.05 (m, 4H), 1.95 (td, J = 12.1, 3.8 Hz, 2H), 1.79 (dd, J = 13.6, 4.8 Hz, 2H), 1.63 (p, J = 7.2 Hz, 4H), 1.46 (dd, J = 14.0, 3.4 Hz, 2H), 1.34 (s, 4H), 0.55 - 0.42 (m, 4H), 0.14 (t, J = 5.6 Hz, 4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With sodium hydroxide In ethanol at 20℃; for 120h; | [Cd(seb)(4-bphz)]n*n(H2O) (3) Cd(NO3)24H2O (0.03 g, 0.1 mmol) was dissolved in 6 mL of H2O. Thissolution was added to a test tube. Therefore, 2 mL of H2O: EtOH solution (1:1) was carefully added tothis solution. Thereafter, the solution was composed of 4-bphz (0.03 g, 0.14 mmol), sebacic acid (0.02 g,0.1 mmol), and a drop of NaOH (2 M solution), which was dissolved in 6 mL of EtOH that was added.The tube was covered with parafilm and left at room temperature. After 5 days, in the middle of thetube, yellow needle-shaped crystals formed. Yield: ~62%. Anal. Calc. for C22H26CdN4O4(H2O), (%):C, 48.85; H, 5.22; N, 10.36; O, 14.79. Found: C, 48.81; H, 5.15; N, 10.28; O, 14.70. IR-ATR (cm1): 3654 w,3361 m, 3041 w, 2957 m, 2921 s, 2853 m, 1640 w, 1629 w, 1607 s, 1541 vs, 1468 m, 1416 vs, 1366 m, 1304 s,1238 m, 1222 m, 1175 m, 1120 m, 1090 w, 1063 m, 1014 s, 972 m, 955 m, 903w, 887 w, 873 w, 823 s, 730 w,687 s. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphoric acid Inert atmosphere; | 2 SA-HAS oligomers SA-HSA oligomers were also synthesized by heating 12-hydroxy stearic acid and sebacic acid at 175 °C. In a round bottom flask, 15 g of SA, 15 g of HSA and catalytic amount (0.1%) of phosphoric acid were taken and heated to 170 °C for 5 hours under nitrogen. Then another 15 g of HSA was added to the round bottom flask and continued to heat for another 4 hours under nitrogen swift. Finally, another 5 g of HSA was added and again continued to heat over night with mixing under vacuum to yield SA-HSA oligomer with 30:70 ratios of SA and HSA which was characterized by ^H NMR and FTIR. |
Tags: 111-20-6 synthesis path| 111-20-6 SDS| 111-20-6 COA| 111-20-6 purity| 111-20-6 application| 111-20-6 NMR| 111-20-6 COA| 111-20-6 structure
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