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[ CAS No. 3466-32-8 ] {[proInfo.proName]}

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Chemical Structure| 3466-32-8
Chemical Structure| 3466-32-8
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Product Details of [ 3466-32-8 ]

CAS No. :3466-32-8 MDL No. :MFCD00025065
Formula : C7H7BrO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :FJLFSYRGFJDJMQ-UHFFFAOYSA-N
M.W : 235.10 Pubchem ID :77014
Synonyms :

Calculated chemistry of [ 3466-32-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.24
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.888 mg/ml ; 0.00378 mol/l
Class : Soluble
Log S (Ali) : -1.74
Solubility : 4.27 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0634 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 3466-32-8 ]

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

Application In Synthesis of [ 3466-32-8 ]

* 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 [ 3466-32-8 ]

[ 3466-32-8 ] Synthesis Path-Downstream   1~6

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YieldReaction ConditionsOperation in experiment
20% With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃; for 15h;Inert atmosphere; Step 1: Synthesis of 1-(4-(methylsulfonyl)phenyl)piperazin [231] 1-Bromo-4-(methylsulfonyl)benzene (275 mg, 1.169 mmol), piperazine (302 mg, 3.507 mmol), Pd2(dba)3 (21 mg, 0.023 mmol), BINAP (44 mg, 0.070 mmol), and sodium-tert-butoxide (169 mg, 1.754 mmol) were suspended in toluene (5 ml), and then the resulting liquid was stirred at 100oC under nitrogen stream for 15 hours. Distilled water (15 ml) was added to the resulting reaction liquid, followed by extraction with MC (20 ml x 3). The organic layer was dried over anhydrous sodium sulfate, followed by filtration and concentration, and then the residue thus obtained was subjected to MPLC (15% MeOH/MC), to obtain 56 mg of pale yellow solid (20%).
[0105] Piperazine (0.98g, 11.5MMOL), Pd (II) acetate (0.017g), sodium t-butoxide (0.37g, 4. [2MMOL)] and BINAP (0.049g) were stirred at room temperature in 10 mL dry toluene for 15 min. [1-BROMO-4-METHANESULFONYL-BENZENE] (0.9 g, 3.8mmol) in 10 mL dry toluene was added into the reaction mixture. Then the reaction mixture was refluxed at [110C] for 20 hrs. The reaction mixture was filtered through a celite bed and washed with toluene. The toluene was concentrated and the reaction mixture was taken in ethyl acetate and extracted with 1.5 (N) [HCL] solution three times. The combined aqueous layers were washed with diethyl ether. The aqueous layer was neutralized with 10% aqueous sodium hydroxide solution and then extracted with ethyl acetate three times. The combined ethyl acetate layers were washed with water and saturated brine solution, dried over anhydrous sodium sulfate, concentrated and chromatographed [(9/1-CHC13/MEOH)] to afford the product.
With tetra-(n-butyl)ammonium iodide; at 120 - 140℃; for 5h; Production Example 366 1-(4-Methylsulfonylphenyl)piperazine A mixture of 3.0 g 1-bromo-4-methylsulfonyl benzene, 3.3 g piperazine and 470 mg tetrabutyl ammonium iodide was stirred at 120C to 140C for 5 hours.. water was added to the mixture, then insolubles were filtered off, the filtrate was extracted with dichloromethane.. The organic layer was washed with brine and dried over anhydrous magnesium sulfate.. The solvent was evaporated, and the residue was purified by NH silica gel column chromatography, to give 2.8 g of the title compound as a white solid.1H-NMR (CDCl3) delta: 3.00(s, 3H), 3.02(m, 4H), 3.31(m, 4H), 6.92(d, J=8.6Hz, 2H), 7.98(d, J=8.6Hz, 2H),
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YieldReaction ConditionsOperation in experiment
91% With potassium phosphate;palladium(II) acetylacetonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1-methyl-pyrrolidin-2-one; at 100℃; for 18h;Inert atmosphere;Product distribution / selectivity; Pd(acac)2 (6.1 mg, 0.02 mmol, 0.5 mol %) and Xantphos (23.2 mg, 0.04 mmol, 1 mol o) are introduced into a flared flask provided with coolant. 4-bromophenylmethylsulfone of formula (III, XBr) (1.17 g, 5 mmol), acetylpicoline of formula (II) (541 mg, 4 mmol) and K3PO4 (2.55 g, 12.0 mmol, 3 eq) are added thereto. Once the argon atmosphere has been stabilized with vacuum-argon cycles, anhydrous and degassed NMP (15 ml) is added with a syringe. The mixture is then kept stirred under stirring in an argon atmosphere for 18 h at 100 C. The conversion is quantitative. The reaction mixture is diluted with a saturated solution of NaHCO3 (50 mL) and extracted with AcOEt (4×50 mL). The combined organic phases were washed with an aqueous solution saturated with NaHCO3 (30 mL), anhydrified on MgSO4 and concentrated in a vacuum. The residue was purified by silica gel chromatography using AcOEt/cyclohexane as eluent in a gradient from 5:5 to 10:0. 1.05 g product were obtained, for a molar yield of 91% as a white crystalline solid.
75% With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In toluene; for 5h;Inert atmosphere; Reflux; Xantphos 0.00267 g (0.0046 mmol) and Pd2(dba)3 0.00177 g (0.0031 mmol) in 15 ml of anhydrous toluene were charged in a reactor under inert atmosphere. 4-bromophenyl methyl sulfone 0.724 g (3.078 mmol) and 3-acetyl-6-methyl pyridine 0.416 g (3.079 mmol) were then added. The mixture was heated to reflux and a suspension of t-BuONa 0.71 g in 15 ml of anhydrous toluene was added dropwise over about 4 h. After about 1 h from completion of the addition, the reaction mixture was cooled to 20 C and a solution of diluted hydrochloric acid to acidic pH was added. The aqueous phase was separated and added dropwise over 1 h to a mixture of water 8.3 g, ethyl acetate 15.3 g and sodium bicarbonate 2.1 g at 60 C. At addition completed and after maintaining the temperature at 60 C for 1 h, it was checked that the pH was between 4 and 7, the mixture was cooled to 20 C filtered and dried under vacuum at 50 C. 0.67 g of the compound of formula 1 was obtained with a yield of 75 %.
75% With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In toluene; for 4h;Inert atmosphere; Reflux; Xantphos 0.00267 g (0.0046 mmol) and Pd2(dba)3 0.00177 g (0.0031 mmol) in 15 ml of anhydrous toluene were charged in a reactor under inert atmosphere. 4-bromophenyl methyl sulfone 0.724 g (3.078 mmol) and 3-acetyl-6-methyl pyridine 0.416 g (3.079 mmol) were then added. The mixture was heated to reflux and a suspension of t-BuONa 0.71 g in 15 ml of anhydrous toluene was added dropwise over about 4 h. After about 1 h from completion of the addition, the reaction mixture was cooled to 20C and a solution of diluted hydrochloric acid to acidic pH was added. The aqueous phase was separated and added dropwise over 1 h to a mixture of water 8.3 g, ethyl acetate 15.3 g and sodium bicarbonate 2.1 g at 60C. At addition completed and after maintaining the temperature at 60C for 1 h, it was checked that the pH was between 4 and 7, the mixture was cooled to 20C filtered and dried under vacuum at 50 C. 0.67 g of the compound of formula 1 was obtained with a yield of 75 %.
72% With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In toluene; for 5h;Inert atmosphere; Reflux; EXAMPLE 1 [0068] Synthesis of 1-(6-methylpyridin-3-yl)-2-[(4-methylsulfonyl)-phenyl]-ethanone. [0069] Xantphos 0.027 g (0.0477 mmol) and Pd2(dba)3 0.0182 g (0.0198 mmol) in 100 ml of anhydrous toluene were charged in a reactor under inert atmosphere. 4-bromophenyl methyl sulfone 9.3 g (39.7 mmol) and 3-acetyl-6-methyl pyridine 5.4 g (39.7 mmol) were then added. The mixture was heated to reflux and a suspension of t-BuONa 8.4 g in 100 ml of anhydrous toluene was added dropwise over about 4 h. After about 1 h from completion of the addition, the reaction mixture was cooled to 20 C. and a solution of diluted hydrochloric acid to acidic pH was added. The aqueous phase was separated and added dropwise over 1 h to a mixture of water 83.3 g, ethyl acetate 153 g and sodium bicarbonate 20.1 g at 60 C. At addition completed and after maintaining the temperature at 60 C. for 1 h, it was checked that the pH was between 4 and 7, the mixture was cooled to 20 C., filtered, and dried under vacuum at 50 C. 8.3 g of the compound of formula 1 were obtained with a yield of 72%.
With potassium phosphate tribasic trihydrate; triphenylphosphine-3,3',3"-trisulfonic acid, trisodium salt; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In water; at 80 - 90℃; for 20h;Inert atmosphere; Example 1 - Synthesis of 1-(6-methylpyridin-3-yl)-2-[4-(methylsulfonyl) phenyl]ethanone of formula (I). Wherein BMS = 4-bromophenylmethylsulfone. [0051] Experimental Procedure [0052] To a four-neck round-bottom 100 ml flask equipped with mechanical stirring and condenser were added at 20-25 C and under nitrogen atmosphere Xantphos, TPPTS, palladium acetate, PVP, tripotassium phosphate trihydrate, BMS, 5-acetyl-2-methylpyridine and water according to the above amounts. A vacuum/nitrogen cycle was repeated for at least three times at 20-25 C. The resulting reaction mixture was heated up to 80-90 C and stirred for at least 20 h. The reaction mixture was then cooled down to 40-50C and diluted with water (200 ml). The resulting mixture was stirred at 40-45C for 15 min. and cooled down to -5-0C. The resulting reaction mixture was stirred at -5-0C for at least 2 h, then it was filtered and the cake was washed with water (3 x 50 ml) and dried at 60-65C under reduced pressure to afford crude product of formula (I) as a yellow solid (11.2g). Molar yield: 83.6%, Purity: 88.4% by HPLC A%.

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