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[ CAS No. 49562-28-9 ] {[proInfo.proName]}

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Chemical Structure| 49562-28-9
Chemical Structure| 49562-28-9
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Product Details of [ 49562-28-9 ]

CAS No. :49562-28-9 MDL No. :MFCD00133314
Formula : C20H21ClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YMTINGFKWWXKFG-UHFFFAOYSA-N
M.W : 360.83 Pubchem ID :3339
Synonyms :
Chemical Name :Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate

Calculated chemistry of [ 49562-28-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.98
TPSA : 52.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.64
Log Po/w (XLOGP3) : 5.17
Log Po/w (WLOGP) : 4.68
Log Po/w (MLOGP) : 3.54
Log Po/w (SILICOS-IT) : 4.95
Consensus Log Po/w : 4.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.23
Solubility : 0.00214 mg/ml ; 0.00000592 mol/l
Class : Moderately soluble
Log S (Ali) : -6.02
Solubility : 0.000344 mg/ml ; 0.000000953 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.51
Solubility : 0.000112 mg/ml ; 0.00000031 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.64

Safety of [ 49562-28-9 ]

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

Application In Synthesis of [ 49562-28-9 ]

* 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 [ 49562-28-9 ]

[ 49562-28-9 ] Synthesis Path-Downstream   1~2

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  • [ 42017-89-0 ]
  • [ 67-63-0 ]
  • [ 49562-28-9 ]
YieldReaction ConditionsOperation in experiment
97% With magneticnanosolidsuperacid; In cyclohexane; water; at 83 - 85℃; In the ring with a water separator, reflux condenser, thermometer, 250 mL reaction flask fenofibrate (I) (20.0 g, 0.063 mol),isopropanol (28.0 g, 0.467 mol),with aqua cyclonexane 10 mL of hexane and magnetic nano solid superacid SO 4 / Fe 3 O 4 -Al 2 O3 -ZrO 2 -Nd 2 O 3 0.36 g, warmed to 83-85 C reflux, TLC monitoring of the reaction . After completion of the reaction, thecatalyst was separated magnetically, recovery of the catalyst. The reaction solution was cooled to 0-10 C, stirred crystallization, filtration, the filter cake rinsed with isopropanol and dried to give a white solid 22.1 g, yield 97.0%. Products byNMR, MS, IR and their structures were confirmed for our target product.
96.6% EXAMPLE; In a dual-jacket reactor of 250 mL (reactor A), 60 g of <strong>[42017-89-0]fenofibric acid</strong> (1 eq.; 0.188 moles) are introduced and 120 mL of isopropanol (2 volumes). The reaction mixture is heated with reflux. The reaction mixture is heterogeneous. To this suspension, are added 29.11 g of thionyl chloride (1.3 eq.; 0.245 moles) over 3 hours. The reaction mixture is homogenized while adding thionyl chloride in order to obtain a yellow solution. At the end of the addition, the reaction medium is maintained under reflux for about 4 hours (the reaction kinetics are followed by HPLC).In a reactor B, 28.58 g of K2CO3 (1.1 eq.; 0.21 mole) are introduced and 120 mL of water (2 volumes). The mixture is heated to 60-65 C.The contents of reactor A are hot-poured into the reactor B within about 1 hour. The reactor A is rinsed with 15 mL of isopropanol which are transferred to reactor B. The mixture is stirred for a minimum of 5 minutes. Stirring is stopped and the mixture is left to decant. The lower aqueous phase is removed. 134 mL of water are added to the alcoholic phase, while maintaining the temperature of the reaction mass at 60-65 C. The reaction mass is cooled to 50 C. and initiated with a few mg of fenofibrate. The mixture is maintained for about 30 minutes at 50 C. The medium crystallizes. The temperature is lowered to 0-5 C. within 2 hours and then maintained for a minimum of 30 minutes at this temperature (0-5 C.). The mixture is filtered. The cake is washed three times with 70 mL of water. It is dried for one night at 60 C. in a ventilated oven. 65.61 g of dry product are thereby obtained (yield=96.6%).Analytical results:HPLC (area %)Fenofibrate=99.98%<strong>[42017-89-0]Fenofibric acid</strong>=0.02%.
92.4% With macroporous strong acid cation exchange resin D001; In water; toluene; at 110℃; The <strong>[42017-89-0]Fenofibric acid</strong> is obtained by condensation, acidification and purification of 4-hydroxy-4-chlorobenzophenone with acetone and chloroform under the conditions of sodium hydroxide as a catalyst. <strong>[42017-89-0]Fenofibric acid</strong> (63.75 g, 0.2 mol) was added to a 500 ml flask. Isopropyl alcohol 69ml and water with toluene 100ml, After stirring and heating, after the reaction liquid reaches the specified temperature, the initial acid value of the reaction liquid is sampled and measured. At the same time, 10 g of the catalyst was added to the four-necked flask, and the timing was started, and the acid value was measured at regular intervals. In a boiling state, the water formed by the reaction is azeotropically distilled off with toluene.The aqueous phase was separated in a water separator and toluene was refluxed.As the reaction progresses, the temperature of the reaction solution gradually increases, and the temperature of the reaction solution is controlled to be within 110 C. After the reaction for a certain period of time, the reaction is stopped. The reaction solution was cooled, filtered, and neutralized with a mass concentration of 3% to 4% sodium hydroxide solution to pH = 7 to 8, and allowed to stand for stratification. The upper layer is dried with an appropriate amount of anhydrous sodium sulfate until clarification, and the clear liquid is taken. The toluene with water is distilled off under normal pressure and then under reduced pressure, and the distilled toluene is recycled. The material was cooled to 50 C, dissolved in isopropanol, cooled, filtered, and dried to obtain a yellowish crystalline powder, which was purified with isopropyl alcohol.A white solid of 66.69 g was obtained, and the esterification yield was 92.4% (based on fenofibrate acid), and the content was 99.9%.
87.70% With sulfuric acid; In toluene; at 110℃;Green chemistry; A four-necked flask, each of which has an electric stirring bar, a thermometer, a third port with a reflux condenser and a water separator, and a fourth port for feeding; To the four-necked flask was added 60 g of toluene, 18 g of isopropyl alcohol and 6 g of concentrated sulfuric acid. Then, 60 g of <strong>[42017-89-0]fenofibric acid</strong> was added with stirring, and the mixture was stirred at 400r to 500r / min using an electric stir bar, 110 C heated to reflux, so that the reaction of water from the water separator, toluene, a small amount of water and isopropyl alcohol through the reflux condenser flow back to the four-necked flask, when the reaction to the water and then enter the water separator to stop heating Stirring, the esterification reaction after leaving the liquid with 60 ~ 70 hot water washing, so that impurities and liquid layer, to retain the upper layer of material and toluene mixture, remove the lower water and impurities, and then to the liquid And the unreacted fenofibrate acid was neutralized by stirring, the alkali aqueous layer and the feed liquid were separated, and the alkali layer was neutralized with hydrochloric acid to pH = 3 to 4, Norbert acid, dried as raw material recovery; separation of alkaline water after the liquid with 60 ~ 70 hot water washing, so that impurities and liquid layer, the upper material and toluene mixed organic phase, the lower layer of NaOH The organic phase was separated and the organic phase was separated. The separated organic phase was placed in a three-necked flask equipped with a stir bar, a thermometer and a ball-type condensing tube, respectively, and subjected to atmospheric distillation to remove water and partially toluene , When the temperature rose to 115 after the relative vacuum to maintain the -0.08 ~ -0.1MPa, under vacuum distillation in addition to toluene; cooling to 60 , adding 150g isopropyl alcohol, 1g of medicinal activated carbon, heated to reflux 30min after the heat Filtration, cooling to 15 C, to obtain white-like fenofibrate, the product yield of 87.70%, prepared fenofibrate melting point of 79.4 ~ 80.3 .

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  • [ 67-66-3 ]
  • [ 42019-78-3 ]
  • [ 67-63-0 ]
  • [ 67-64-1 ]
  • [ 49562-28-9 ]
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