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[ CAS No. 202409-33-4 ] {[proInfo.proName]}

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Chemical Structure| 202409-33-4
Chemical Structure| 202409-33-4
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Product Details of [ 202409-33-4 ]

CAS No. :202409-33-4 MDL No. :MFCD06797512
Formula : C18H15ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MNJVRJDLRVPLFE-UHFFFAOYSA-N
M.W : 358.84 Pubchem ID :123619
Synonyms :
MK-0663;L-791456;Etoricoxib, Arcoxia, L-791456, MK 0663, MK-0663;Nucoxia;Algix;Tauxib;MK-663;Arcoxia
Chemical Name :5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine

Calculated chemistry of [ 202409-33-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.97
TPSA : 68.3 ?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 : Yes
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 5.26
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 4.41
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.0107 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.0127 mg/ml ; 0.0000354 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.96
Solubility : 0.00000397 mg/ml ; 0.0000000111 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 202409-33-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P262-P270-P280-P302+P352+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 202409-33-4 ]

* 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 [ 202409-33-4 ]

[ 202409-33-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
  • 2
  • [ 221615-75-4 ]
  • 2-chloroaminoacrolein [ No CAS ]
  • [ 202409-33-4 ]
  • 3
  • 2-chloro-1,3-(bis-morpholinyl)trimethinium hexafluoro phosphate [ No CAS ]
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
Example-7; Preparation of Etoricoxib; Potassium tert. butoxide (1.4g) was dissolved in THF (7ml) and the solution was maintained at 25-30 0C for 10 minutes and then cooled to 10 0C. Subsequently, solution of l-(6-methylpyridin-3-yl)-2[4-(methylsulfonyl)rhohenyl] ethanone (5g) in THF was added and kept the mixture for lhr at 25-30 0C. Subsequently, 2-chloro 1,3 -(bis morpholinyl) trimethinium hexafluoro phosphate (4g) followed by THF (20ml) was added and the reaction mixture was maintained at 25-30 0C for 2 hrs. The reaction mixture was dumped in to the mixture of trifluoroacetic acid (0.6g), acetic acid (4.4g) and THF (10ml) and maintained the reaction mixture at 25-30 0C for 2 hrs. The reaction mixture was stirred at 55-60 0C for 3 hrs and aq. ammonia solution (30ml), and ammonium acetate (0.8g) was added and further stirred at 55-60 0C for 20 hrs. The reaction mixture was cooled to 25-30 0C then after water was added and extract with ethyl acetate (50ml). Organic layer was separated and washed with 10 % sodium bicarbonate solution, dried and concentrated to dryness <; 500C to obtain Etoricoxib.Yield = 3.1 g, (12.82 %), HPLC purity = 15.36% (Etoricoxib), (unreacted 64.15 %-sulfone compound).
  • 4
  • 2-chloro-1,3-(bis-piperidinyl)trimethinium hexafluorophosphate [ No CAS ]
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
75.9% Example-5; Preparation of Etoricoxib; Potassium tert. butoxide (2.Ig) was dissolved in THF (20ml) and the solution was maintained at 5-25 0C for 10 minutes. Subsequently, a solution of l-(6-methylpyridin-3- yl)-2[4-(rnethylsulfonyl)phenyl] ethanone (5g) in THF was added and kept the mixture for lhr at 25-30 0C. 2-chloro l,3-(bis piperidyl) trimethinium hexafluoro phosphate salt of formula (HIc) (8g), obtained in Example 4 above, in THF, was added to the previously prepared solution of ketosulfone and the reaction mixture was heated at 30-55 0C for 2-24 hrs. The reaction mixture was dumped into a mixture of triflorbacetic acid (Ig), acetic acid (7.5g) and THF. The reaction mixture was further heated to 55-60 0C for 6-20 hrs, after adding ammonia solution (125 ml). Then cooled the reaction mixture to room temperature. The reaction mixture was dumped into water and extracted with ethyl acetate and washed with 10% aqueous sodium bicarbonate solution. The organic layer was separated and concentrated to dryness at less than 50 0C to give Etoricoxib 8.6 g. HPLC purity- 91.28 % (Etoricoxib). Crude mass was purified to obtain Etoricoxib (4.7g), yield = 75.9 %; HPLC purity = 96.31 %.
  • 5
  • 2-chloro-1,3-(bis-pyrrolidinyl)trimethinium hexafluorophosphate [ No CAS ]
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
ExampIe-9; Preparation of Etoricoxib; Potassium tert. butoxide (0.426g) was dissolved in THF (40ml) and the solution was maintained at 25-30 0C for 10 minutes and then cooled to 10-15 0C. Subsequently, solution of l-(6-methylpyridin-3-yl)-2[4-(methylsulfonyl)phenyl] ethanone (Ig) in THF was added and kept the mixture for lhr at 10-15 0C. Subsequently, 2-chloro l,3-(bis pyrolidinyl) trimethinium hexafluoro phosphate salt (1.3g), in THF (8ml) was added and maintained the reaction mixture for 2 hrs at 25-30 0C. The reaction mixture was dumped in to the mixture of trifloroaceticacid (0.2g), acetic acid (1.5g), and THF (10ml) and maintained for 1 hour at 25-30 0C. Further the reaction mixture was heated at 60-70 0C for 15 hrs after aq. ammonia solution (25ml) was added and the reaction mixture was cooled to 25-30 0C. After then ethyl acetate and water was added, organic layer was separated and washed with water and 10 % sodium bicarbonate solution. Organic layer was separated, dried and concentrated to dryness <; 50 0C to give crude Etoricoxib. Yield = 0.9 g (40.84 %), % HPLC purity = 55.82 % (Etoricoxib), (unreacted sulfone compound = 34.44 %).
  • 6
  • [ 221615-73-2 ]
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
Toluene (40 ml), propionic acid (25 ml), l-(6-methylpyridin-3-yl)-2-[4- (methylsulfonyl)phenyl]ethanone (5 g), 3-amino-2-chloroacrolein (5.4 g) and methanesulfonic acid (2.5 ml) were taken into a reaction flask, and the resulting mixture was heated at 100-110C, followed by maintaining for 15 hours. Upon completion of the reaction, the reaction mass was cooled to 20-25C, followed by the addition of water (25 ml) and ethyl acetate (50 ml). The pH of the reaction mass was adjusted to 7 to 7.5 using sodium bicarbonate solution (25%, 25 ml). The reaction mass was stirred and extracted with ethyl acetate (50 ml), followed by separation of the organic layer. The organic layer was washed with water (50 ml) twice, followed by carbon treatment [Carbon grade-Darco(D-60)]. The organic layer was heated at 50C and filtered over a hyflo bed at 50C. Ethyl acetate was distilled out under vacuum at 45-50C to produce 5.5 g of crude etoricoxib as an oily mass (Purity by HPLC : 83.10%).
  • 7
  • [ 221615-75-4 ]
  • N-(2-chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate(V) [ No CAS ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
84.4% Add compound AYTKX01 (2.0 g, 6.91 mmol, purchased from Chengdu Claymont Pharmaceutical Technology Co., Ltd., batch number 20160401) and ultra-dry tetrahydrofuran (THF, 15 ml) to a 100 mL three-necked flask, and stir under nitrogen atmosphere, temperature control 0-10 C, Potassium tert-butoxide (0.85 g, 7.60 mmol) was added in portions. The temperature was controlled at 10-20 C for 15 min, then the compound AYTKX02 (2.23 g, 7.26 mmol, purchased from Chengdu Claymont Pharmaceutical Technology Co., Ltd., batch number 20160301) was added in one time. Add 5 ml of ultra-dry tetrahydrofuran, control at 20-25 C for 1 h, pour the reaction into acetic acid (2.90 g, 48.37 mmol), and incubate at 20-25 C for 1.5 h. Concentrated ammonia water (2.66g, 76.01mmol) was added dropwise, and after heating, it was heated to 60-65 C for 2-3 h. TLC showed that the basic reaction was complete, and the mixture was allowed to stand for separation. The organic phase was added dropwise with 120 ml of saturated aqueous sodium hydrogencarbonate solution. The solid was precipitated, stirred under temperature, and stirred at 5-10 C for about 1 h. Filtration, washing with 5 ml of THF/H2O (1:2 (v/v)) mixed solution, vacuum drying to constant weight at 40-45 C, to obtain 2.09 g of a yellow solid, which is etoric (compound AYTKX05), yield 84.4%. After testing, the content of impurity M in AYTKX05 was 0.50%, and the purity was 96.36%.
With methanesulfonic acid; ammonium acetate; propionic acid; In toluene; at 25 - 75℃; for 14 - 16h;Reflux; n-Propionic acid (30 ml) and methanesulfonic acid (5.7gm) was added to 2-(4-methanesulfonyl- phenyl)-1-(6-methyl-pyridin-3-yl)-ethanone(10 gm) in toluene (100 ml) at 25 to 35C. The resulting mixture was heated to 70-75C to get clear solution. Vinamidinium hexaflurophophate (15.9 gm) was added, followed by ammonium acetate (18.7gm). Reaction mass was refluxed for 14-16hrs. After completion, the reaction mixture was cooled to room temperature. Ethyl acetate and water was added to the reaction mass, adjusted pH to 7.5 -8.5 with ammonia solution. Salts were removed through hyflo bed and the filtrate was washed with 30% aqueous sodium chloride solution, followed by water. Ethyl acetate layer was concentrated to residue. The residue was dissolved in isopropyl alcohol and a solution of p-toluenesulfonic acid (6.55 gm) in isopropyl alcohol was added. Stirred the solution for 3-4 hrs at room temperature, followed by reflux for 1 hr. Reaction mass was slowly cooled to room temperature, the obtained solid was filtered and washed with isopropyl alcohol to gave 12.4 gm of PTSA salt of etoricoxib. PTSA salt of Etoricoxib (12.4 gm) was taken in a mixture of ethyl acetate and water, to this mixture 18-20% of aqueous ammonia (8.0 ml) solution was added. The organic layer was separated and the ethyl acetate layer was washed with 30% sodium chloride solution. Ethyl acetate layer was concentrated to get residue, isopropyl alcohol was added and then heated to 65-70C for 1hr. The reaction mixture was cooled 5-10C and the obtained solid was filtered to give pure Etoricoxib.
  • 8
  • 2-chloro-3-hydroxyacrylaldehyde [ No CAS ]
  • [ 77287-34-4 ]
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
73% With methanesulfonic acid; In 1,2-dichloro-ethane; at 80 - 100℃; for 24h; A mixture of 2-chloro-3-hydroxyacrylaldehyde (2 g), l-(6-methylpyridin-3-yl)-2-(4- (methylsulfonyl)-phenyl)ethanone (2 g), formamide (4 ml), methanesulfonic acid (0.5 ml) and 1 ,2-dichloroethane (2 ml) was stirred (80C heating block) for 20 hrs and further stirred at (100C heating block) for 4 hrs. After cooling down to ambient temperature, water (10 ml) was added, followed by addition of ethyl acetate (25 ml) and ether (25 ml). The mixture was stirred for 15 min, and layers were separated. The water layer was extracted with ethyl acetate (50 ml). Combined organic layers were washed with water (10 ml), dried and concentrated to give a crude product (3 g). The above material was re-dissolved in ethyl acetate (30 ml) and treated with HC1 1M (10 ml) for 10 min. Separated ethyl acetate layer was extracted again with 1M HC1 (5 ml). Combined water layers were basified to pH 7 by addition of NaOH solution (2M), and extracted with ethyl acetate (50 ml). The combined ethyl acetate layers were washed with water, brine, dried and concentrated to give desired product (1.81 g, solid), yield 73%.
  • 9
  • [ 4214-79-3 ]
  • [ 202409-33-4 ]
  • 10
  • 5-chloro-1,2,3-triazine [ No CAS ]
  • [ 221615-75-4 ]
  • [ 202409-33-4 ]
YieldReaction ConditionsOperation in experiment
89% With potassium hydroxide; In acetonitrile; at 80℃; for 8h;Inert atmosphere; In a 10 mL vacuum tube, add 5-chloro-1,2,3-triazine 2a (11.5 mg, 0.10 mmol), 2- (4-methanesulfonylphenyl) -1- (6-methylpyridine-3 -Yl) -ethanone 6b (43.4 mg, 0.15 mmol) and KOH (2.8 mg, 0.05 mmol). Nitrogen was replaced three times, then 0.5mL MeCN was added, and the reaction tube was placed at 80 C for 8h. Follow the reaction by TLC, after terminating the reaction, add CH2Cl2 (3x10mL) for extraction, separate the organic phase, dry with Na2SO4, concentrate the organic phase in vacuo, and then obtain the target product etoricoxib 1d by column chromatography, yield (30.8mg, 89%).
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