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[ CAS No. 4813-57-4 ] {[proInfo.proName]}

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Product Details of [ 4813-57-4 ]

CAS No. :4813-57-4 MDL No. :MFCD00015091
Formula : C21H40O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FSAJWMJJORKPKS-UHFFFAOYSA-N
M.W : 324.54 Pubchem ID :62552
Synonyms :

Calculated chemistry of [ 4813-57-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 19
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 103.87
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.54
Log Po/w (XLOGP3) : 9.42
Log Po/w (WLOGP) : 6.98
Log Po/w (MLOGP) : 5.25
Log Po/w (SILICOS-IT) : 7.59
Consensus Log Po/w : 6.96

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.53
Solubility : 0.0000952 mg/ml ; 0.000000293 mol/l
Class : Poorly soluble
Log S (Ali) : -9.88
Solubility : 0.0000000429 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.26
Solubility : 0.0000178 mg/ml ; 0.000000055 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.27

Safety of [ 4813-57-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4813-57-4 ]

* 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.

  • Downstream synthetic route of [ 4813-57-4 ]

[ 4813-57-4 ] Synthesis Path-Downstream   1~55

  • 1
  • [ 112-92-5 ]
  • [ 292638-85-8 ]
  • [ 4813-57-4 ]
YieldReaction ConditionsOperation in experiment
With acid
  • 2
  • [ 112-92-5 ]
  • [ 74-86-2 ]
  • [ 4813-57-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tetracarbonyl nickel; benzene
  • 3
  • [ 79-41-4 ]
  • [ 2210-25-5 ]
  • [ 4813-57-4 ]
  • poly(NIPA93-co-MAA5-co-ODA2) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In 1,4-dioxane at 65℃; for 5h;
  • 4
  • [ 79-41-4 ]
  • [ 2210-25-5 ]
  • [ 4813-57-4 ]
  • poly(NIPA91-co-MAA5-co-ODA4) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In 1,4-dioxane at 65℃; for 5h;
YieldReaction ConditionsOperation in experiment
Copolymerisation mit Acrylnitril und Vinylidenchlorid, Reaktivitaet;
  • 6
  • [ 112-92-5 ]
  • [ 74-86-2 ]
  • [ 4813-57-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tetracarbonyl nickel; acetone
  • 7
  • [ 1663-39-4 ]
  • [ 4813-57-4 ]
  • polymer, Mn 13680 by SEC, Mw/Mn 1.13, random copolymer; monomer(s): n-octadecyl acrylate; tert-butyl acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With Methyl 2-bromopropionate; copper(I) bromide; 4,4'-di-(5-nonyl)-2,2'-bipyridine In o-xylene at 100℃; for 10h;
  • 8
  • [ 585-07-9 ]
  • [ 4813-57-4 ]
  • polymer, Mn 21900 by SEC, Mw/Mn 1.20, gradient copolymer; monomer(s): n-octadecyl acrylate; tert-butyl methacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ethyl 2-bromoisobutyrate; copper(I) bromide; 4,4'-di-(5-nonyl)-2,2'-bipyridine In o-xylene at 100℃; for 20h;
  • 9
  • polymer, Mn 8300 by SEC, Mw/Mn 1.14; monomer(s): tert-butyl acrylate [ No CAS ]
  • [ 4813-57-4 ]
  • polymer, Mn 17580 by SEC, Mw/Mn 1.23, diblock copolymer; monomer(s): n-octadecyl acrylate; tert-butyl acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(I) bromide; copper(ll) bromide; 4,4'-di-(5-nonyl)-2,2'-bipyridine In o-xylene at 100℃; for 20h;
  • 10
  • [ 4813-57-4 ]
  • polymer, Mn 11680 by SEC, Mw/Mn 1.20; monomer(s): n-octadecyl acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With Methyl 2-bromopropionate; copper(I) bromide; 4,4'-di-(5-nonyl)-2,2'-bipyridine In o-xylene at 90℃; for 30h;
  • 11
  • [ 4813-57-4 ]
  • [ 1873-77-4 ]
  • octadecyl 3-[tris(trimethylsilyl)silyl]propionate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% at 25 - 40℃; for 72h;
  • 12
  • [ 4813-57-4 ]
  • [ 4420-74-0 ]
  • polymer, radical telomerization, polymerization degree: 25; monomer(s): (3-mercaptopropyl)trimethoxysilane, 1 molar part; octadecyl acrylate, 30 molar parts [ No CAS ]
YieldReaction ConditionsOperation in experiment
With azobisisobutyronitrile In ethanol at 80℃; for 6h;
  • 13
  • [ 4813-57-4 ]
  • poly(octadecyl acrylate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In benzene at 59.85℃;
  • 14
  • [ 112-92-5 ]
  • [ 814-68-6 ]
  • [ 4813-57-4 ]
YieldReaction ConditionsOperation in experiment
95% With dmap In dichloromethane Reflux;
Stage #1: 1-octadecanol With triethylamine In chloroform for 0.5h; Inert atmosphere; Cooling with ice; Stage #2: acryloyl chloride In chloroform at 20℃; for 13h; Inert atmosphere; Cooling with ice; 6 Example 6 Synthesis of AC-SA SA (271 mg, 1 mmol) was weighed into an eggplant flask, chloroform was added to dissolve it, 417 μL of TEA was added, evacuated, Charge 2, ice water bath for 30min, the amount of AC (245μL, 3mmol) ice water bath conditions by adding AC chloroform solution in eggplant Bottle, the reaction system to extract the air, charge N2, ice water bath stirring 1h, room temperature reaction 12h. The chloroform was removed by vacuum rotation. With distillation The product was purified by washing with water to give the product AC-SA. The structure is as follows:
  • 15
  • [ 100-42-5 ]
  • [ 79-41-4 ]
  • [ 4813-57-4 ]
  • [ 106-91-2 ]
  • Polymer, Mw=8750 (GPC), Tg=66.15 deg C, radical solution copolymerization of methacrylic acid, glycidyl methacrylate, styrene and octadecyl acrylate, with a total content of 15:20:45:20 wt/wt percent, respectively [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis-(2,4-dimethylvaleronitrile) In various solvent(s) at 70℃; for 8h;
  • 16
  • 16-methylheptadecanyl methacrylate [ No CAS ]
  • [ 4813-57-4 ]
  • None [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,5-dimethyl-2,5-di(2-ethyl hexanoyl peroxy)-hexane In cyclohexane at 80℃; Example 1 copoly(stearyl acrylate/isostearyl acrylate) 75/25 by weight 120 g of Parleam are introduced into a 1 litre reactor equipped with a central anchor stirrer, a condenser and a thermometer, and are heated from room temperature to 80°C over 45 minutes. At 80°C, the mixture Cl below is introduced over 2 hours: 40 g of cyclohexane + 4 g of Trigonox 141 [2,5-bis(2- ethylhexanoylperoxy) -2,5-dimethylhexane]. 30 minutes after the start of addition of the mixture Cl, the mixture C2 consisting of: 150 g of stearyl acrylate + 50 g of isostearyl acrylate (sold by Prochema) + 400 g of cyclohexane is introduced over 1 hour 30 minutes. After the two additions, the mixture is left to react for a further three hours at 80°C. All of the cyclohexane present in the reaction medium is then distilled off at atmospheric pressure. The copolymer is thus obtained at a concentration of 60% active material in the Parleam. Its weight-average molecular mass is about 20 000-30 000 and its melting point m. p. is 48°C, measured by DSC.
YieldReaction ConditionsOperation in experiment
Examples of the above-described alkenes and alkynes are: ... p-hydroxystyrene, methyl acrylate, ethyl acrylate, butyl acrylate, octadecyl acrylate, t-butyl acrylate, dimethylaminoethyl acrylate, hydroxyethyl acrylate, ...
  • 18
  • [ 145039-31-2 ]
  • [ 4813-57-4 ]
  • octadecyl 3-(4-Amino-3-tert-butyl-5-methylphenylthio)propionate [ No CAS ]
YieldReaction ConditionsOperation in experiment
8.6 g (72%) With triethylamine In toluene 3 Octadecyl 3-(4-Amino-3-tert-butyl-5-methylphenylthio)propionate EXAMPLE 3 Octadecyl 3-(4-Amino-3-tert-butyl-5-methylphenylthio)propionate A stirred solution of 4.5 g (23 mmol) of 2-tert-butyl-4-mercapto-6-methylaniline, 7.5 g (23 mmol) of octadecyl acrylate and 0.2 g (2 mmol) of triethylamine in 50 mL of toluene is heated at 50° C. for 18 hrs. The solvent is removed in vacuo and the residue is purified by preparative HPLC (silica gel, 9:1, heptane:ethyl acetate eluent) to give 8.6 g (72%) of the title compound as a colorless liquid. 1 H-NMR (CDCl3) (90 MHz) 1.31 (t, 3H), 1.24 (s, 32H), 1.42 (s, 9H), 2.13 (s, 3H), 2.53 (t, 2H), 3.00 (t, 2H), 3.80 (exchangeable s, 2H), 4.06 (t, 2H), 7.18 (meta d, 2H). Analysis: Calcd. for C32 H57 NO2 S: C, 73.9; H, 11.0; N, 2.7. Found: C, 73.7; H, 11.2; N, 2.6.
  • 19
  • [ 4813-57-4 ]
  • [ 865-47-4 ]
  • [ 621-07-8 ]
  • [ 110878-53-0 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; EXAMPLE V Octadecyl-3-[N,N-dibenzylaminoxy]propanoate The procedure of Example I is repeated using 10.66 g of <strong>[621-07-8]N,N-dibenzylhydroxylamine</strong>, 16.03 g of n-octadecyl acrylate, and 0.50 g of potassium-tert-butoxide in 100 ml of tetrahydrofuran, to afford the title compound as a colorless oil. Anal. calcd. for C35 H55 NO3: C, 78.2; H, 10.3; N, 2.6. Found: C, 78.0; H, 10.2; N, 2.6.
  • 20
  • [ 3710-84-7 ]
  • [ 4813-57-4 ]
  • [ 865-47-4 ]
  • [ 110878-56-3 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran VIII Octadecyl-3-[N,N-diethylaminoxy]propanoate EXAMPLE VIII Octadecyl-3-[N,N-diethylaminoxy]propanoate The procedure of Example I is repeated using 4.46 g of N,N-diethylhydroxylamine, 16.03 g of n-octadecylacrylate and 0.56 g of potassium-tert-butoxide in 100 ml of tetrahydrofuran, to afford the title compound as a colorless liquid. Anal. calcd. for C25 H51 NO3: C, 72.6; H, 12.4; N, 3.4. Found: C, 72.7; H, 12.1; N, 3.3.
  • 21
  • [ 932747-91-6 ]
  • [ 4813-57-4 ]
  • [ 818-61-1 ]
  • polymer, emulsion polymerization; monomer(s): acrylic acid 3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluoro-decyl ester; octadecyl acrylate; 2-hydroxylethyl acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multistep reaction.;
  • 22
  • [ 1090512-95-0 ]
  • [ 4813-57-4 ]
  • [ 818-61-1 ]
  • polymer, emulsion polymerization; monomer(s): acrylic acid 7,7,8,8,9,9,10,10,10-nonafluoro-decyl ester; octadecyl acrylate; 2-hydroxylethyl acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multistep reaction.;
  • 23
  • [ 49676-59-7 ]
  • [ 4813-57-4 ]
  • [ 818-61-1 ]
  • polymer, emulsion polymerization; monomer(s): acrylic acid 3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-decyl ester; octadecyl acrylate; 2-hydroxylethyl acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multistep reaction.;
  • 24
  • [ 4813-57-4 ]
  • [ 27905-45-9 ]
  • [ 818-61-1 ]
  • polymer, emulsion polymerization; monomer(s): acrylic acid 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-decyl ester; octadecyl acrylate; 2-hydroxylethyl acrylate [ No CAS ]
  • 25
  • [ 141-32-2 ]
  • [ 4813-57-4 ]
  • [ 4986-89-4 ]
  • poly(n-butyl acrylate-co-pentaerythritol tetraacrylate-co-stearyl acrylate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium persulfate; sodium dodecyl-sulfate In water at 80℃; for 3.5h; 2 Example 2; 30 g of the fungicide epoxiconazole were dissolved, at 80° C. in 15 minutes, in a mixture of 190 g of n-butyl acrylate and 10 g of stearyl acrylate.This solution was then charged to a solution, at a temperature of 80° C., of 20 g of a 15% aqueous sodium lauryl sulfate solution and 844.7 g of completely deionized water and emulsified. The macroemulsion thus prepared was then brought to a droplet size of ca. 200 nm by passing three times through an APV Gaulin high-pressure homogenizer (150 bar) at 80° C. This miniemulsion was stable on storage for 24 h.1098.7 g (100% of the total amount) of the miniemulsion were introduced at 80° C. into a reactor. 6 g of a 2% aqueous solution of sodium persulfate were then added all at once at 80° C. Subsequently, a stirred mixture (emulsion) of 20 g of completely deionized water and 10 g of pentaerythritol tetraacrylate and 1.0 g of a 15% aqueous sodium lauryl sulfate solution was metered in 60 minutes. The reaction mixture was subsequently stirred for a further 30 minutes at 80° C. After this time, ca. 10% of the monomers were polymerized.In order to bring the polymerization to completion, 94 g of a 2% aqueous solution of sodium persulfate were metered into the reaction mixture, heated to 80° C., over a period of time of 60 minutes and the mixture was subsequently stirred for a further 60 minutes at 80° C. for postpolymerization. The polymerization could be brought to completion by addition of 6 g of tert-butyl hydroperoxide and an additional postreaction time. The reaction mixture was then allowed to cool to 25° C. and it was filtered, through a 500 μm and subsequently through a 125 μm woven-wire sieve, in order to remove the coagulate.An aqueous polymer dispersion with an average particle size of the polymer particles of 134 nm was obtained. The dispersion was stable on storage.
  • 26
  • [ 4813-57-4 ]
  • [ 4986-89-4 ]
  • [ 80-62-6 ]
  • poly(methyl methacrylate-co-pentaerythritol tetraacrylate-co-stearyl acrylate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium persulfate; sodium dodecyl-sulfate In water at 80℃; for 3.5h; 1; 3 Example 1; 30 g of the fungicide epoxiconazole were dissolved at ambient temperature in 15 minutes in a mixture of 142.5 g of methyl methacrylate and 7.5 g of stearyl acrylate.This solution was then charged to 15 g of a 15% aqueous sodium lauryl sulfate solution and 663.56 g of completely deionized water and emulsified therein. The macro-emulsion thus prepared was subsequently brought, using ultrasound, to a droplet size of ca. 192 nm. This miniemulsion was stable on storage.188.74 g (24% of the total amount) of the miniemulsion were introduced into a reactor and heated to 80° C. 4.5 g of a 2% aqueous solution of sodium persulfate were then added all at once at 80° C. Subsequently, 597.82 g (76% of the total amount) of the miniemulsion and, simultaneously in a separate feed, a stirred mixture (emulsion) of 15 g of water and 7.5 g of pentaerythritol tetraacrylate and 0.75 g of a 15% aqueous sodium lauryl sulfate solution were metered in, in each case in 60 minutes. The reaction mixture was subsequently stirred for a further 30 minutes at 80° C. After this time, ca. 10% of the monomers were polymerized.In order to polymerize the remainder of the monomers, 70.5 g of a 2% aqueous solution of sodium persulfate were metered into the reaction mixture, heated to 80° C., over a period of time of 60 minutes, the mixture was subsequently stirred for a further 60 minutes at 80° C. for postpolymerization, it was then allowed to cool to 25° C. and it was filtered, first through a 500 μm and then through a 125 μm woven-wire sieve, in order to remove the coagulate.An aqueous polymer dispersion with an average particle size of the polymer particles of 136 nm was thus obtained. As was shown by the electron micrographs of pulverulent polymer particles obtained by drying the aqueous dispersion, the particles were core/shell particles in which the fungicide epoxiconazole could be found at least partially in the shell and the polymer in the core. The dispersion was stable on storage.; Example 3; 32.9 g of the pulverulent fungicide triticonazole were dissolved, at 80° C. in 15 minutes, in a mixture of 190 g of methyl methacrylate and 10 g of stearyl acrylate.This solution was then charged to a solution, at a temperature of 80° C., of 20 g of a 15% aqueous sodium lauryl sulfate solution and 841.8 g of completely deionized water and emulsified. The macroemulsion thus prepared was then brought to a droplet size of ca. 200 nm by passing three times through an APV Gaulin high-pressure homogenizer (150 bar) at 80° C. This miniemulsion was stable on storage for 24 h.1094.7 g (100% of the total amount) of the miniemulsion were introduced at 80° C. into a reactor. 6 g of a 2% aqueous solution of sodium persulfate were then added all at once at 80° C. Subsequently, a stirred mixture (emulsion) of 20 g of completely deionized water and 10 g of pentaerythritol tetraacrylate and 1.0 g of a 15% aqueous sodium lauryl sulfate solution was metered in 60 minutes. The reaction mixture was subsequently stirred for a further 30 minutes at 80° C. After this time, ca. 10% of the monomers were polymerized.In order to bring the polymerization to completion, 94 g of a 2% aqueous solution of sodium persulfate were metered into the reaction mixture, heated to 80° C., over a period of time of 60 minutes and the mixture was subsequently stirred for a further 60 minutes at 80° C. for postpolymerization. The polymerization could be brought to completion by addition of 8 g of tert-butyl hydroperoxide and an additional postreaction time. The reaction mixture was then allowed to cool to 25° C. and it was filtered, through a 500 μm and subsequently through a 125 μm woven-wire sieve, in order to remove the coagulate.An aqueous polymer dispersion with an average particle size of the polymer particles of 131 nm was obtained, the polymer particles comprising virtually all the fungicide used in the polymerization. The dispersion was stable on storage.
  • 27
  • [ 41744-75-6 ]
  • [ 22610-63-5 ]
  • [ 13402-02-3 ]
  • [ 4813-57-4 ]
  • [ 60-24-2 ]
  • [ 101-68-8 ]
  • None [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: hexadecyl acrylate; octadecylacrylate; 2-hydroxyethanethiol With azobis(2-cyanobutane) In 4-methyl-2-pentanone at 75℃; for 20h; Stage #2: isostearyl Alcohol; octadecanoic acid 2,3-dihydroxypropyl ester; di(4-isocyanatophenyl)methane In 4-methyl-2-pentanone at 65 - 75℃; for 2h; Heating / reflux; Stage #3: In dichloromethane; 4-methyl-2-pentanone at 95℃; for 16h; e e. Synthesis of 12 MDMsostearylalcoholZ(8 ODAZHDA-HSCH9CH9OHV2 GMS. further indicated as PCD-I lIa a first step, an ODAZHDA oligomer (8 ODAZHDA-HSCH2CH2OH) was prepared as described for the synsthesis of ODAZHDA oligomer (8 ODAZHDA- HSCH2CHOHCH2OH), using mercaptoethanol instead of mercaptopropanediol.In a second step, a 3-necked reaction flask equipped with a thermometer, Dean Stark condenser, mechanical stirrer, heating mantle and nitrogen inlet, was charged with 26.7 g ODAZHDA oligomer (8 ODAZHDA-HSCH2CH2OH) solution (10 meq.), 2.7 g isostearylalcohol (10 meq.), 7.16 g GMS (40 meq) and 82.9 g MBBK. 50 g MIBKZH2O azeotrope was distilled off via the Dean Stark condenser. After replacing the Dean Stark by a normal reflux condenser, the mixture was cooled to 65°C and 30 g MDI (240 meq.) were added. The reaction mixture was heated for 2 hours at 75°C. hi a third step, 3.O g camphene phenyl phosphine oxide catalyst (CPPO, 20% solution in dichloromethane) was charged. The reaction mixture was heated for 16 hours at 95°C, yielding a slightly hazy, non-viscous solution. FTIR analysis indicated complete conversion.15O g reaction mixture was emulsified according to the procedure as described for the PCD-I. Polycarbodiimide 12 MDMsostearylalcoholZ(8 ODAZHDA-HSCH2CH2OH)Z4 GMS, further indicated as PCD-12 was prepared according to the same procedure. EPO Examples 1 to 28 and comparative examples C-I to C-4In examples 1 to 28, substrates were treated with a blends of fluorinated compound (FC) (0.18 %SOF) and various carbodiimides (at 0.12% SOF) as given in table 3 and using the general treatment procedure. Comparative examples C-I to C-4 were made the same way, but only using FC (0.3% SOF). The treated fabrics were tested for oil and water repellency. The results are given in table 3.
  • 28
  • [ 41744-75-6 ]
  • [ 96-27-5 ]
  • [ 13402-02-3 ]
  • [ 4813-57-4 ]
  • [ 101-68-8 ]
  • None [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: rac-3-sulfanylpropane-1,2-diol; hexadecyl acrylate; octadecylacrylate With azobis(2-cyanobutane) In 4-methyl-2-pentanone at 75℃; for 20h; Stage #2: isostearyl Alcohol; di(4-isocyanatophenyl)methane In 4-methyl-2-pentanone at 65 - 75℃; for 0.5h; Heating / reflux; Stage #3: In dichloromethane; 4-methyl-2-pentanone at 95℃; b Synthesis of 8 MDI/2 isostearylalcohol/(8QD AZHDA-HSCH2CHOHCH2OH). further indicated ad PCD-I hi a first step, functionalized ODA/HDA oligomer was prepared. A 250 ml polymerization bottle was charged with 86.4 g ODA/HDA (267 meq.), 3.6 g 2-mercaptopropane diol (33 meq.), 60 g MIBK and 0.26 g Vazo 67. The mixture was repeatedly degassed using water jet vacuum, followed by breaking the vacuum with nitrogen atmosphere. The polymerization bottle was sealed and run for 20 hours at 750C in a pre-heated Launder-o- meter. A clear, very slightly yellow, non- viscous oligomer solution of 60% solids was obtained. hi a second step, a 500 ml 3-necked reaction flask equipped with a thermometer, Dean Stark condenser, mechanical stirrer, heating mantle and nitrogen inlet, was charged with 67.5 g of the ODA/HDA oligomer solution as prepared above (50 meq.), 13.5 g isostearylacohol (50 meq.) and 153 g MIBK. 50 g MIBK/H2O azeotrope was distilled off via the Dean Stark condenser. After replacing the Dean Stark by a normal reflux condenser, the mixture was cooled to 65°C and 50 g MDI (400 meq.) were added. The reaction mixture was heated for 30 min at 750C. EPO In a third step, the carbodiimization reaction was done. 5.0 g camphene phenyl phosphine oxide catalyst (CPPO, 20% solution in dichloromethane) was added. The reaction mixture was heated overnight at 95°C, yielding a slightly hazy, non-viscous solution. FTIR analysis indicated complete conversion. The reaction mixture was emulsified as follows : 300 g polycarbodiimide solution as prepared above was heated to 65°C and added to a hot aqueous solution of Ethoquad C- 12 (2% on solids), Tergitol 15S30 (3% on solids) and Tergitol TMN-6 (5.4% solids). 199 g water was added. The mixture was emulsified with 2 stage lab Manton-Gaulin at 220/20 bar (2 passes). The solvent was stripped off with a Buchi evaporator, using water jet vacuum. A stable, milky dispersion of 21.9 % solids was obtained.
  • 29
  • [ 4813-57-4 ]
  • [ 1264746-33-9 ]
  • [ 1264746-40-8 ]
YieldReaction ConditionsOperation in experiment
for 18h; Neat (no solvent); Heating; Inert atmosphere;
  • 30
  • [ 70063-24-0 ]
  • [ 4813-57-4 ]
  • [ 1314798-90-7 ]
YieldReaction ConditionsOperation in experiment
64% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; triethylamine In N,N-dimethyl-formamide at 90℃; for 36h; Inert atmosphere; 3.4. General procedure A for Heck cross-coupling reactions General procedure: In a pressure tube (glass bomb) a suspension of Pd(OAc)2 (12 mg, 0.05 mmol, 5 mol %) and SPhos (L1) (41 mg, 0.10 mmol) in DMF (5 mL) was purged with argon and stirred at 20 °C to get a yellowish or brownish transparent solution. To the stirred solution were added the brominated indole 2a-c (1.0 mmol), NEt3 and the acrylate. The reaction mixture was stirred at 90 °C for 36 h. The solution was cooled to 20 °C, poured into H2O and CH2Cl2 (25 mL each), and the organic and the aqueous layer were separated. The latter was extracted with CH2Cl2 (3×25 mL). The combined organic layers were washed with H2O (3×20 mL), dried (Na2SO4), and concentrated in vacuo. The residue was purified by chromatography (flash silica gel, heptanes/EtOAc).
  • 31
  • [ 4813-57-4 ]
  • CF3CFH-O-(CF2)5CH2OC(O)CH=CH2 [ No CAS ]
  • [ 60-24-2 ]
  • [ 822-06-0 ]
  • [ 13472-08-7 ]
YieldReaction ConditionsOperation in experiment
In ethyl acetate 18.B Part B Part B Under a nitrogen atmosphere, 0.05 gram 2,2'-azobis(2-methylbutyronitrile) (obtained from E.I. DuPont de Nemours & Co., Wilmington, Del., under the trade designation "VAZO 67”) was added to a solution of 4.5 grams, 10 mmol of CF3CFH-O-(CF2)5CH2OC(O)CH=CH2 and 0.81 grams (2.5 mmol) octadecyl acrylate and 0.195 grams (2.5 mmol) of 2-mercaptoethanol in 13 grams of ethyl acetate. The reaction, which was approximately 30% by weight solids, was heated at 70 to 75° C. for 24 hours to form a hydroxyl-terminated oligomer. Analysis by IR spectroscopy indicated no residual acrylate groups remained. Then, 0.21 gram hexamethylene-1,6-diisocyanate (2.50 isocyanate milliequivalents) was added at room temperature under nitrogen, followed by the addition of two drops of dibutyltin dilaurate. The solution was heated at 70° C. for 4 hours, after which time, analysis by FTIR indicated no isocyanate groups remained.
  • 32
  • [ 4813-57-4 ]
  • [ 1264746-33-9 ]
  • [ 1264746-43-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 18 h / Neat (no solvent); Heating; Inert atmosphere 2: water; acetic acid / ethyl acetate / 1 h / Reflux
  • 33
  • [ 112-92-5 ]
  • [ 79-10-7 ]
  • [ 4813-57-4 ]
YieldReaction ConditionsOperation in experiment
95.7% With 10H-phenothiazine; hydroquinone at 110 - 130℃; for 4.5h; 2-7 Example 7 First, 270 parts by mass of stearyl alcohol is added to the reaction vessel, the temperature is appropriately raised to melt it completely, and then 1 part by mass of hydroquinone, 0.3 parts by mass of phenothiazine, and 54 parts by mass of acrylic acid (alkyd molar ratio of 1 0.75), add 1.5 parts by mass of sulfonic acid type acrylic cation exchange resin with 8% cross-linking degree, heat the mixture to 110°C and reflux for 2h, and separate the water, then continue under reduced pressure Reaction for 0.5h. Add 39.6 parts by mass of acrylic acid (alkyd molar ratio 1:0.55), and raise the temperature to 130°C to react for 2h, and separate the water, then continue the reaction under reduced pressure for 1h, and distill out the remaining reaction water and excess in the material Acrylic. Then the temperature was lowered to 105°C, and the strong acid cation exchange resin was separated by filtration. The filtrate is then alkali washed. The process is as follows: first add 40 parts by mass of water, then add 20 parts by mass of saturated sodium chloride solution, and finally add 15 parts by mass of sodium carbonate lye with a concentration of 15%, stir for 30 minutes and then stand still Liquid separation. After alkaline washing, the product is washed with water to neutrality,After decolorization and drying treatment at 65,Obtained colorless and transparent stearyl acrylate. The yield converted to stearyl alcohol is 96.1%, the product purity is 99.07%, and the acidity is 0.1 mgKOH/g.
93% With 10H-phenothiazine at 254℃; for 0.0119444h; Microwave Irradiation; Autoclave; Industry scale; 4 Example 4Production of Stearyl AcrylateIn a 10 l Büchi stirred autoclave with stirrer, internal thermometer and pressure equalizer, 3.6 kg of acrylic acid (50 mol) were introduced as initial charge and admixed with 6.8 kg of stearyl alcohol (25 mol), 3 g of phenothiazine (inhibitor).The mixture obtained in this way was pumped continuously through the reaction tube at 4 l/h at an operating pressure of 27 bar and subjected to a microwave power of 3.1 kW, 90% of which was absorbed by the reaction material. The residence time of the reaction mixture in the irradiation zone was ca. 43 seconds. At the end of the reaction tube, the reaction mixture had a temperature of 254° C. The reaction mixture was cooled to 60° C. directly after leaving the reactor using a high-intensity heat exchanger.A conversion of 93% of theory was achieved. The reaction product was yellowish in color. Following distillative removal of excess acrylic acid, 7.34 kg of stearyl acrylate with a purity of >97% were obtained.
With hydroquinone In cyclohexane at 60 - 140℃; for 6h; 4 Example 4 100 g of octadecanol, 0.8 g of hydroquinone, and 5 g of in situ acid resin were added to the round bottom flask.Stir and heat to 60 ° C, all of which is dissolved in hydroquinone.Add 40 mL of cyclohexane, add 32.89 g of acrylic acid, and warm to 120 ° C.The reaction was carried out for two hours, and then the temperature was raised to 140 ° C for four hours.The reaction is over. The resin was removed by filtration, and the filtrate was analyzed by high performance liquid chromatography.Its conversion rate is 90%. The filtrate is washed with water and neutralized with sodium carbonate solution.Washed to neutrality, and then dried to obtain octadecyl acrylate.The infrared spectrum of the product is shown in Figure 4 as the 4 spectrum.The nuclear magnetic resonance spectrum of the product is shown in Figure 8.The nuclear magnetic resonance carbon spectrum of the product is shown in Fig. 9.
YieldReaction ConditionsOperation in experiment
With dibutyltin dilaurate In water at 70℃; Inert atmosphere; 2.3. Polymerization process Miniemulsion polymerization was performed in a 500 ml glass reactor fitted with nitrogen inlet, condenser, and a PT100 probe. The vessel was stirred at 150 rpm with a stainless steel anchor type stirrer. The reaction was purged of oxygen by bubbling nitrogen for 15 min before being heated to 70°C. The initiator, potassium persulfate (4 ml of a 50mg∘ml-1 aqueous solution) was added in a shot by injection (0.55 wt% based on monomer). The reaction was left for 2.5 h with frequent sampling for kinetic measurements.
YieldReaction ConditionsOperation in experiment
With dibutyltin dilaurate In tetrahydrofuran at 10℃; 2.4. Measuring addition polymerization rate coefficients The reaction procedure was as follows. Once the reaction temperature was obtained in the reactor, the first sample was taken and then the DBTDL catalyst was injected and the time counting was started. Samples were withdrawn from the reactor at different intervals and the evolution of the conversion was analyzed by the evolution of the area of the NCO band at 2265 cm-1 (measured byATR-IR spectroscopy (FTIR-ATR Perkine-Elmer RX1 Spectrometer)). Fig. A1 presents an example of such evolution for the case of the PU/HEMA reaction at 10 C. Once the conversions were calculated, the kinetic rate coefficientwas calculated for each temperature, and the corresponding Arrhenius plot was obtained (see Fig. A2).
YieldReaction ConditionsOperation in experiment
With dibutyltin dilaurate In tetrahydrofuran; water 2.4. Measuring addition polymerization rate coefficients The reaction procedure was as follows. Once the reaction temperature was obtained in the reactor, the first sample was taken and then the DBTDL catalyst was injected and the time counting was started. Samples were withdrawn from the reactor at different intervals and the evolution of the conversion was analyzed by the evolution of the area of the NCO band at 2265 cm-1 (measured byATR-IR spectroscopy (FTIR-ATR Perkine-Elmer RX1 Spectrometer)). Fig. A1 presents an example of such evolution for the case of the PU/HEMA reaction at 10 C. Once the conversions were calculated, the kinetic rate coefficientwas calculated for each temperature, and the corresponding Arrhenius plot was obtained (see Fig. A2).
  • 37
  • [ 1613-37-2 ]
  • [ 4813-57-4 ]
  • (E)-octadecyl 3-(quinolin-2-yl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With acetic acid In dimethyl sulfoxide at 120℃; for 40h; Sealed tube; regioselective reaction;
  • 38
  • [ 4813-57-4 ]
  • [ 100-52-7 ]
  • 3-(hydroxy(phenyl)methyl)-5-phenyldihydrofuran-2(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With samarium; copper(l) iodide; potassium iodide In tetrahydrofuran at 20℃; Molecular sieve; diastereoselective reaction;
  • 39
  • [ 4813-57-4 ]
  • [ 60-23-1 ]
  • C23H47NO2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol at 20℃; for 12h; Inert atmosphere; 12 Example 12 Synthesis of AE-AC-SA AC-SA (162 mg, 0.5 mmo 1) was weighed into a 100 mL flask and 15 mL of absolute ethanol was added and dissolved by heating.Weigh AE (116mg, 1.5mmo 1) into the AC-SA solution, extract the reaction system of air, charge N2 protection, room temperature magnetic stirringMix the reaction for 12h. The ethanol was removed by vacuum rotation and the product was recrystallized using distilled water to give the product AE-AC-SA.
  • 40
  • [ 4813-57-4 ]
  • [ 4250-81-1 ]
  • octadecyl 2-phenyl-3-propylcyclobut-2-ene-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
13% With indium tris(trifluoroacetylacetonate); trimethylsilyl bromide In 1,2-dichloro-ethane at 0 - 20℃; for 2h; Inert atmosphere;
  • 41
  • [ 4813-57-4 ]
  • [ 169590-42-5 ]
  • C38H54F3N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrabutyl ammonium fluoride; potassium carbonate In dichloromethane at 45℃; for 96h; 6 Exam le 6: Synthesis of CXB-BAE-C18 Celecoxib (CXB, 1 g), K2C03 (0.3623 g), tetrabutyl ammonium fluoride (TBAF, 0.342 g) and octadecyl acrylate (0.851 g) were weighed and added to a RBF. Anhydrous DCM (35 mL) was added and stirred. The reaction was carried out under reflux conditions at 45 °C for 96 hrs. The reaction mixture was then washed twice with NaHC03 solution to remove K2C03 and TBAF. The DCM phase was dried over MgS04 and a wax-like product was obtained after vacuum distillation. The product was characterized by LC-MS.
  • 42
  • [ 6890-37-5 ]
  • [ 4813-57-4 ]
  • C27H46N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With potassium acetate; palladium diacetate; silver carbonate; Trimethylacetic acid In 1,4-dioxane at 100℃; for 24h; Sealed tube; regioselective reaction;
  • 43
  • [ 4813-57-4 ]
  • [ 609-36-9 ]
  • C26H49NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89.7% In ethanol at 75℃; for 15h; 3 Example 3 A reaction vessel equipped with a reflux condenser and a stirrer was charged with 100.0 parts by weight of stearyl acrylate, 35.5 parts by weight of pyrrolidine-2-carboxylic acid, 307.1 parts by weight of ethanol, and 80.0 parts by weight of mesoisobutyl ketone . After raising the temperature with stirring, the reaction was carried out at 75 ° C. for 15 hours. The end point of the reaction was judged by the disappearance of the material spot by thin layer chromatography. After the reaction, the solvent was removed by drying under reduced pressure and recrystallization was carried out with acetone. The obtained product was subjected to 1 H-NMR and elemental analysis. The yield was 89.7%.
  • 45
  • [ 4813-57-4 ]
  • [ 870753-29-0 ]
  • 4,4-difluoro-8-(2,4,6-trimethylphenyl)-2,6-bis[(E)-3-octadecyloxy-3-oxoprop-1-en-1-yl]-4-bora-3a,4a-diaza-s-indacene [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With silver(I) acetate; palladium diacetate at 80℃; for 10h; regioselective reaction;
  • 46
  • [ 4813-57-4 ]
  • [ 870753-29-0 ]
  • 4,4-difluoro-8-(2,4,6-trimethylphenyl)-2-[(E)-3-octadecyloxy-3-oxoprop-1-en-1-yl]-4-bora-3a,4a-diaza-s-indacene [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With palladium diacetate; silver trifluoroacetate at 80℃; for 24h; regioselective reaction;
  • 47
  • [ 4813-57-4 ]
  • 2,4-dihydroxy-3-(3-((4S,4aR,5S,7S,8S,9aR)-2-((3-iodophenyl)thio)-4,8-dimethyl-3-oxo-3,4,4a,5,6,7,8,9-octahydro-5,8-epoxy-7,9a-methanobenzo[7]annulen-4-yl)propanamido)benzoic acid [ No CAS ]
  • C51H69NO9S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triethylamine; triphenylphosphine In acetonitrile at 80℃; for 8h; Inert atmosphere;
  • 48
  • [ 4813-57-4 ]
  • 2,4-dihydroxy-3-(3-((4S,4aR,5S,7S,8S,9aR)-2-((4-iodophenyl)thio)-4,8-dimethyl-3-oxo-3,4,4a,5,6,7,8,9-octahydro-5,8-epoxy-7,9a-methanobenzo[7]annulen-4-yl)propanamido)benzoic acid [ No CAS ]
  • C51H69NO9S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triethylamine; triphenylphosphine In acetonitrile at 80℃; for 8h; Inert atmosphere;
  • 49
  • [ 4813-57-4 ]
  • [ 6284-40-8 ]
  • C28H57NO7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% In 1,4-dioxane; water; at 50℃; for 5h; Into a 30 mL flaskWeigh out 1.1723 g (6 mmol) of N-methylglucamine,1,4-dioxane 4mL and water 1mLAddSuspended.After adding 1.6240 g (5 mmol) of stearyl acrylate (Shin Nakamura Chemical Co., Ltd .: S-1800A), the mixture was heated to 50 C. and stirred for 5 hours. After returning the reaction solvent to room temperature, it was added to 50 mL of water to precipitate a viscous material. The viscous material was isolated by decantation, thoroughly washed with water, and then dried under reduced pressure to obtain a highly viscous material. Yield: 98%
  • 50
  • [ 67-56-1 ]
  • [ 4813-57-4 ]
  • [ 201230-82-2 ]
  • 1,2-dimethyl 1-octadecyl ethane-1,1,2-tricarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With palladium(II) trifluoroacetate; N,N'-bis(2,6-dimethylphenyl)butane-2,3-diimine; toluene-4-sulfonic acid; p-benzoquinone In tetrahydrofuran at 20℃; for 67h; Autoclave;
  • 51
  • [ 919-30-2 ]
  • [ 4813-57-4 ]
  • C30H63NO5Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol at 60℃; for 240h; Inert atmosphere; Sealed tube; 1 Example 1 In a sealed reaction vessel, place 4.42 g (0.02 mol) of 3-aminopropyltriethoxysilane (n=0)And fully mixed in 200mL ethanol (mass concentration is 2.72%), the temperature is controlled to 60 ;Then, under the protection of N2, 7.2 g (0.02 mol) of octadecyl acrylate (x=17) was added, and the reaction was carried out for 240 hours under stirring to obtain a pale yellow transparent liquid.After standing in cold water at 0 for 12h, milky white precipitates out and is filtered.Rinse with acetone 3 times and distill under reduced pressure to constant weight to obtain the silicone inhibitor.
  • 52
  • [ 3179-76-8 ]
  • [ 4813-57-4 ]
  • C29H61NO4Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol at 65℃; for 96h; Inert atmosphere; Sealed tube; 3 Example 3 In a sealed reaction vessel, 3.8268g (0.02mol) 3-aminopropylmethyl diethoxysilane (n=0)And fully mixed in 95mL ethanol (mass concentration 4.86%), temperature control to 65 ;Then, under the protection of N2, 6.75 g (0.0208 mol) of octadecyl acrylate (x=17) was added, and the reaction was carried out for 96 h under stirring to obtain a pale yellow transparent liquid.After standing in cold water at 0 for 12h, milky white precipitates out and is filtered.Rinse with acetone 3 times and distill under reduced pressure to constant weight to obtain the silicone inhibitor.
  • 53
  • [ 4813-57-4 ]
  • N-benzyl-1-(hydroxyamino)-β-D-xylopyranose [ No CAS ]
  • (1′S,2′R,3′R)-3-(1′,2′,3′,4′-tetrahydroxybutyl)-2-benzyl-5-carboxyoctadecylisoxazolidine [ No CAS ]
  • (1′S,2′R,3′R)-3-(1′,2′,3′,4′-tetrahydroxybutyl)-2-benzyl-5-carboxyoctadecylisoxazolidine [ No CAS ]
  • (1′S,2′R,3′R)-3-(1′,2′,3′,4′-tetrahydroxybutyl)-2-benzyl-5-carboxyoctadecylisoxazolidine [ No CAS ]
  • (1′S,2′R,3′R)-3-(1′,2′,3′,4′-tetrahydroxybutyl)-2-benzyl-5-carboxyoctadecylisoxazolidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide for 0.333333h; Microwave irradiation; Sealed tube; Overall yield = 25 percent; Overall yield = 65 mg;
  • 54
  • [ 955-10-2 ]
  • [ 4813-57-4 ]
  • octadecyl (E)-3-(2-(2-oxo-2H-chromen-3-yl)phenyl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With dipotassium peroxodisulfate; palladium diacetate In trifluoroacetic acid; trifluoroacetic anhydride at 90℃; for 3h; regioselective reaction;
  • 55
  • [ 4813-57-4 ]
  • C24H26INO7 [ No CAS ]
  • C45H65NO9 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triethylamine; triphenylphosphine In acetonitrile at 80℃; for 2h;
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