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[ CAS No. 161798-01-2 ] {[proInfo.proName]}

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Chemical Structure| 161798-01-2
Chemical Structure| 161798-01-2
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Product Details of [ 161798-01-2 ]

CAS No. :161798-01-2 MDL No. :MFCD13194810
Formula : C14H13NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :NJRGQNNSIAFIJC-UHFFFAOYSA-N
M.W : 291.32 Pubchem ID :135404723
Synonyms :

Calculated chemistry of [ 161798-01-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.21
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.01
TPSA : 104.73 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 2.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0508 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (Ali) : -5.1
Solubility : 0.0023 mg/ml ; 0.0000079 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0261 mg/ml ; 0.0000897 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.07

Safety of [ 161798-01-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 161798-01-2 ]

* 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 [ 161798-01-2 ]

[ 161798-01-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 78-77-3 ]
  • [ 161798-01-2 ]
  • [ 161798-03-4 ]
YieldReaction ConditionsOperation in experiment
94.7% With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 75 - 85℃; for 6h; In a 500 ml round bottom flask, 129 g of DMF, 17 g (0.058 mol) of ethyl 2-(3-aldehyde-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, 32.24 g (0.233) were added. Potassium carbonate and 0.2 g of potassium iodide.An additional 20 g (0.146) of isobutyl bromide (FBT-SM2) was added.After the addition, the temperature was raised to 75-85 C for 6 h.After the reaction is completed, the temperature is lowered to 20 to 30 C.136 g of purified water was added to the reaction vessel and incubated at 20 to 30 C for 1 h.After the heat preservation, filtration, the filter cake was beaten with purified water, and the pH of the beater was 10, filtered and dried to obtain 21.5 g of 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole. Crude product of -5-ethyl formate (FBT-1).In a 500 ml round bottom flask, 67 g of ethanol, 102 g of formic acid and 21.5 g of ethyl 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylate (FBT-) were added. 1) The crude product is stirred and heated to 60-70 C, and after cooling, the temperature is lowered to 15-30 C for 1 h, the crystallization is completed, filtered and dried to obtain 19.2 g of 2-(3-formyl-4-isobutoxy) -Phenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester (FBT-1), refined 89.3%, total yield 94.7%, intermediate content 98.40%, maximum single impurity less than 0.10%.
90% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 8h; 250 ml of N,N-dimethylformamide was added to the reaction flask. Add 50g in sequence with stirring Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-thiazole-5-carboxylate, 58.78 g of bromoisobutane, Then add 71.16g of anhydrous potassium carbonate, and the feeding is completed. Heat to 80 C for about 8 h. Yellow turbid. TLC detects the reaction completely and drops to room temperature. Continue to drop to 0 C, add ice water to quench, violent exotherm, Slowly add ice water, the reaction solution becomes viscous, and stirring is continued for 30 minutes. After suction filtration, the vessel was washed with an appropriate amount of water and dried to obtain a solid 56.7 g. The yield is 95.1%, and the purity is 98.2%. The product obtained is further purified: a mixture of EA and PE is arranged, The obtained product and the mixed solution were mixed and beaten for 1 hour. Then filter and dry, wherein the EA:PE volume ratio is 2:1, Solid: total liquid volume = 1g: 6ml, The purity of the product obtained after purification was 99%, and the yield was about 90%.
83% With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 70℃; for 4h;Product distribution / selectivity; Example 6 - Preparation of Compound of formula III)[0094] A compound of formula II (10.0 gr, 34.33 mmol) was reacted with iso- butyl bromide (18.9 gr, 137.3 mmol) in the presence of potassium carbonate (19.0 gr, 137.3 mmol) and potassium iodide (2.3 gr, 13.7 mmol) in 60 ml dimethylformamide. The reaction was performed at about 70C during 4 hours. The reaction mixture was extracted at 70C using 300 ml ethyl acetate and 600 ml water. The separated aqueous phase was washed twice with 100 ml ethyl acetate. The combined organic phase was washed twice with 100 ml water and then concentrated to dryness. The resulting solid residue was re- crystallized from 70 ml ethyl acetate, filtered and dried under reduced pressure at about 40C to provide a compound of formula III (8.9 gr, yield - 83%). The Compound of formula III purity is 99.1% (by HPLC).
To a stirred solution of ethyl 2-[3-formyl-4-hydroxyphenyl]-4-methylthiazole-5- carboxylate (10 gms) in dimethylformamide (40 ml) added potassium carbonate (9.78 gms) and potassium iodide (2.35 gms). Heated the reaction mixture to 70 - 75C and stirred for 30 minutes. To the above reaction added a solution of l-bromo-2- methylpropane (9.72 gms) in dimethyl formamide (10 ml) and stirred for 5 hours. Cooled the reaction mixture to 25C, quenched with water and stirred for one hour. Filtered the precipitated solid and dried the material to get the title compound. Yield: 9 gms.
With potassium carbonate; N,N-dimethyl-formamide; at 87 - 93℃; for 4h; b) Preparation of Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate [Compound of formula IV1.350.0gm of Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate, [Compound of formula III] 332. Ogm of potassium carbonate and 330.0gm of isobutyl bromide were added to 1.751tr of DMF. Reaction mixture was heated to 90 +/- 3C and stirred for 4 hr. Reaction mixture was cooled to 25C and slowly added 10.50 ltr of water. Slurry of the product formed was stirred for 2.0hr, filtered, washed and dried under vacuum to give 389 gm of titled compound.Analytical Data- · ^NMR (CDC13, 400 MHz) : delta 1.079-1.101 (doublet, 6H); delta 1.366-1.413 (triplet,3H); delta 2.185-2.230 (multiplet, 1H); delta 2.769 (singlet, 3H); delta 3.914-3.935 (doublet, 2H); delta 4.316-4.387 (quartet, 2H); delta 7.045-7.074 (doublet, 1H); delta 8.188-8.225 (doublet of doublet, 1H); delta 8.353-8.361 (doublet, 1H).? Mass (m/e): 348.3
With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 25 - 85℃; for 5.08333h; Example 3:Preparation of 2-(3-formyl-4-isobutoxyphenyI)-4-methyIthiazole-5-carboxylic acid ethyl esterTo a dimethylformamide (1250 ml) was added 2-(3-formyl-4-hydroxyphenyl)-4- methylthiazole-5-carboxylic acid ethyl ester (250 gm) at room temperature for 5 minutes to obtain a solution. To the solution was added potassium carbonate (250 gm) and potassium iodide (62.5 gm), and then added isobutyl bromide (100 gm) slowly for 2 hours. The temperature of the reaction mass was raised to 85C and maintained for 3 hours. The dimethylformamide solvent was distilled off under vacuum at 80C and then cooled to room temperature. The reaction mass was added water (2500 ml) and stirred for 2 hours at room temperature. The separated solid was filtered, washed with cycloheaxne and then dried to obtain 285 gm of 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5- carboxylic acid ethyl ester.
16.43 g With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 4h; Dissolve 14.14g of <strong>[161798-01-2]ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate</strong> (Formula III) in 55 ml dimethylformamide, at ambient temperature. Add 40g of potassium carbonate, along with 15.9 ml isobutyl bromide. Heat the reaction to 75-80 C and stir for 4 hours. Cool to 25-30 C, while 165 ml process water is added. Further cool to 0-5 C and stir for 30 minutes at this temperature. Filter off the precipitated solid and wash the filter cake with 55 ml process water. The wet cake is dried under vacuum at 40 C for 7 hours, to furnish 16.43 g of ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate (Formula lib). of compound of formula Illb
34.2 g With potassium carbonate; In N,N-dimethyl-formamide; at 60 - 115℃; Formylation reaction is complete, no need to separate,Continue the next isobutylation reaction,DMF as the reaction solvent,164g of dimethylformamide was added, dissolved,Then add 14g potassium carbonate,21.7g bromoisobutane was added dropwise, the reaction was warmed,The reaction temperature is controlled at 60-115 C,The reaction time is 3-10 hours, the reaction was completely detected by HPLC,Slowly dropping 76g of water,Cooled to room temperature filtered, centrifuged,Centrifuge the filter cake first with 50g DMF (dimethylformamide) once, high-speed spin-dry;Then washed with 19g of water for the first time,High-speed centrifuge drying, washing with 19g water a second time,High-speed centrifuge drying;Finally, the first wash with 15g methanol,High-speed centrifuge drying, washed with 15g methanol second time,High-speed centrifuge drying;The wet product was dried to give 34.2 g of ethyl 2- (3-aldehyde-4-isobutyloxyphenyl) -4-methylthiazole-5-Chromatographic purity of 99.2%Content of 99.5%, two-step total yield of 68.2%.
With triethylamine; at 75℃; for 15h;Large scale; Add 400 kg of DMAC, 100 kg of 2- (3-formyl-4-hydroxyphenyl) -4-methylthiazole-5-carboxylic acid ethyl ester to the reaction tank,50kg bromoisobutane, 35kg triethylamine,The temperature was raised to 75 C for 15h.Then, 25 kg of hydroxylamine hydrochloride was added at a reduced temperature, and reacted at 75 C for 3 hours.Then 30 kg of acetyl chloride was added dropwise and reacted at 80 C for 7 hours.After the reaction was completed, the temperature was lowered to 20-30 C, water was added, 20 kg of sodium hydroxide was added, and hydrolysis was performed at 45 C for 6 hours.Then add hydrochloric acid dropwise to adjust the pH to 6.0-7.0. Reduce the temperature to 0-5 C, then add water and crystallize for 2h.After centrifugation, a white solid powder was obtained, and the obtained powder was crude febuxostat with a wet weight of 128 kg.

  • 2
  • [ 78-77-3 ]
  • [ 161798-01-2 ]
  • [ 1271738-74-9 ]
YieldReaction ConditionsOperation in experiment
73% Example 13 - Preparation of Compound of formula Vl-a[00101] A compound of formula II (10.0 gr, 34.33 mmol) was reacted with iso- butyl bromide (18.9 gr, 137.3 mmol) in the presence of potassium carbonate (19.0 gr, 137.3 mmol) and potassium iodide (2.3 gr, 13.7 mmol) in 100 ml dimethylformamide. The reaction was performed at about 70°C during 4 hours. Hydroxylamine hydrochloride (Then 3.6 gr, 51.8 mmol) was then added at about 70°C and stirred at this temperature during 7 hours. The reaction mixture was diluted with 80 ml toluene, 100 ml water was added and the mixture was allowed for the phase separation. The organic phase was washed first time with 100 ml water and second time with 50 ml water at about 70°C, cooled to about 55°C, stirred at this temperature during 1 hour to deepen precipitation and then cooled to about 10°C, filtered, washed with 10 ml toluene and dried under reduced pressure at about 40°C to provide a compound of formula Vl-a (8.2 gr, yield - 73percent). The Compound of formula Vl-a purity is 96.4percent (by HPLC).
  • 3
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  • febuxostat [ No CAS ]
  • 5
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  • [ 144060-62-8 ]
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  • [ 1350352-70-3 ]
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  • [ 1350352-72-5 ]
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  • [ 1350352-73-6 ]
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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stetter Reaction ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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; ;