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[ CAS No. 371-42-6 ] {[proInfo.proName]}

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Chemical Structure| 371-42-6
Chemical Structure| 371-42-6
Structure of 371-42-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 371-42-6 ]

CAS No. :371-42-6 MDL No. :MFCD00004846
Formula : C6H5FS Boiling Point : -
Linear Structure Formula :- InChI Key :OKIHXNKYYGUVTE-UHFFFAOYSA-N
M.W : 128.17 Pubchem ID :67789
Synonyms :

Calculated chemistry of [ 371-42-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.65
TPSA : 38.8 ?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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.351 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.302 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.229 mg/ml ; 0.00179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 371-42-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:3336
Hazard Statements:H225-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 371-42-6 ]

* 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 [ 371-42-6 ]

[ 371-42-6 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 371-42-6 ]
  • [ 13421-00-6 ]
  • [ 54435-13-1 ]
  • 2
  • [ 53595-65-6 ]
  • [ 371-42-6 ]
  • [ 63031-85-6 ]
  • 3
  • [ 371-42-6 ]
  • [ 98541-64-1 ]
  • [ 161448-76-6 ]
  • 4
  • [ 371-42-6 ]
  • [ 36314-97-3 ]
  • [ 881193-21-1 ]
YieldReaction ConditionsOperation in experiment
64% In isopropyl alcohol; at 80℃; for 6h; 4-(4-Fluoro-phenylsulfanyl)-6-phenyl-pyrimidin-2-ylamine was prepared from 4-Chloro-6-phenyl-pyrimidin-2-ylaniine (0.5 g, 2.44 mmol) using 4-fluorothiophenol (0.31 mg, 2.44 mmol) in zso-propanol (15 mL) at 800C for 6 hours. Yield: 64%. M.P.: 218-2200C.1H NMR (200 MHz, DMSO-J5): delta 7.94 (d, J= 6.2 Hz, 2H), 7.76 (d, J- 5.4 Hz, 2H), 7.74-7.34 (m5 5H), 6.50 (s, IH). LR: (KBr) 3489, 3246, 1674. MS: m/z (CI) 298 (M+, 100%).
  • 5
  • [ 371-42-6 ]
  • [ 13421-00-6 ]
  • [ 12775-96-1 ]
  • [ 54435-13-1 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In water; A solution of 214 g. of potassium hydroxide and 2 l. of water is reacted with 122 g. of 4-fluoro-(thiophenol) under an atmosphere of nitrogen at 50 and stirred for 15 minutes. After the addition of 3 g. of copper powder and 2.69 g. of <strong>[13421-00-6]5-chloro-2-iodo-<strong>[13421-00-6]benzoic acid</strong></strong>, the reaction mixture is heated under reflux conditions for 7 hours. The entire mixture is filtered warm and the filtrate acidified with hydrochloric acid. The resulting precipitate is filtered, washed neutral with water and evaporated under reduced pressure, whereby there is obtained 3-chloro-6-[(4'-fluorophenyl)-thio]-<strong>[13421-00-6]benzoic acid</strong>, having a melting point of 176-177.
  • 6
  • [ 371-42-6 ]
  • [ 13421-00-6 ]
  • [ 54435-72-2 ]
YieldReaction ConditionsOperation in experiment
The starting material 2,10-dichloro-8-fluoro-10,11-dihydrodibenzo[b,f]thiepin can be prepared from <strong>[13421-00-6]5-chloro-2-iodo<strong>[13421-00-6]benzoic acid</strong></strong> and 4-fluoro-(thiophenol) in a similar manner to that described in example 1. The following intermediates are obtained: 3-chloro-6-[(4'-fluoro-phenyl)-thio]-<strong>[13421-00-6]benzoic acid</strong>; melting point 176-177. 3-chloro-6-[(4'-fluoro-phenyl)-thio]-benzyl alcohol (brown oil). 3-chloro-6-[(4'-fluoro-phenyl)-thio]-benzyl chloride (brown oil). 3-chloro-6-[(4'-fluoro-phenyl)-thio]-phenyl acetonitrile (dark brown oil). 3-chloro-6-[(4'-fluoro-phenyl)-thio]-phenyl acetic acid; melting point after recrystallisation from benzene/hexane 93. 2-chloro-8-fluoro-dibenzo[b,f]thiepin-10(11H)-one. melting point 132. 2-chloro-8-fluoro-10,11-dihydro-dibenzo[b,f]thiepin-10-ol; melting point 90. The obtained 2,10-dichloro-8-fluoro-10,11-dihydro-dibenzo[b,f]thiepin consists of white crystals melting at 84-85.
  • 7
  • [ 19070-16-7 ]
  • [ 82104-74-3 ]
  • [ 371-42-6 ]
  • [ 352-13-6 ]
  • [ 1448549-70-9 ]
YieldReaction ConditionsOperation in experiment
4-Fluorophenyl magnesium bromide (86mL 1.1M solution in THF, 94mmol) was added dropwise to 5-cyano-3H-isobenzofuran-l-one (15g, 94mmol) in 150mL THF at 0-5°C to give solution A. 4-Fluorophenyl magnesium bromide (188mL 1.0M solution in THF, 180mmol) was added dropwise to 4-fluorothiophenol (24.2g, 188mmol) in lOOmL THF at 0-5°C. 155mL of the resulting solution was added to solution A from above at 0-5°C. The reaction mixture was stirred at room temperature overnight and cooled to 0-5°C. N-(Dimethyl)-propyl-l- magnesiumchloride (79mL 1.2M solution in THF, 94mmol) was added. 100 mL saturated aqueous ammonium chloride was added. The mixture was filtrated and the two phases were separated. The aqueous phase was extracted with lOOmL ethyl acetate and 50mL toluene. The combined organic phases were extracted with 2 x IN H2SO4 (aq). The organic phase was concentrated in vacuo and toluene and isopropyl acetate were added. The organic phase was extracted with 2 x IN H2SO4 (aq). The combined H2SO4 phases were basified with concentrated aqueous ammonia and extracted with toluene. 2N HCl (aq) (40mL) was added to the organic phase at room temperature. The mixture was stirred at room temperature overnight. A solid was formed. The solid was reprecipitated from 50mL isopropyl acetate. The solid was washed with diethyl ether to give the intermediate of general structure III. The intermediate III Rl=cyano, R2=4-(4-fluoro-phenylsulfanyl)-phenyl was ring-closed analogously to the method described for example 1. (l-(3-dimethylamino-propyl)-l- naphthalen-l-yl-l,3-dihydro-isobenzofuran-5-carbonitrile). The title compound was isolated as the oxalate salt.
  • 8
  • [ 82104-74-3 ]
  • [ 371-42-6 ]
  • [ 352-13-6 ]
  • [ 1448549-68-5 ]
YieldReaction ConditionsOperation in experiment
21.2 g Grignard Reaction Mixture: To a stirred solution/suspension of 5-cyanophthalide (15 g, 94.2 mmol), THF (250 mL), and magnesium bromide di ethyl etherate (6.08 g, 23.6 mmol) under nitrogen and with mechanical stirring at 0 °C was added dropwise a solution of 4- fluorophenylmagnesium bromide in THF ( 0.85 M) until less than 5 percent of the 5- cyanophthalide remained (ca. 120 mL). In a separate flask, to a stirred suspension of sodium hydride (5.65 g, 236 mmol) in THF (50 mL) was added dropwise a solution of 4-fluorothiophenol (24.2 g, 188 mmol) in THF (50 mL) with cooling using a water bath. After the exothermic addition was complete, the resultant solution was stirred for 1 h at 25 °C. This solution was then added dropwise to the Grignard Reaction Mixture at 0 °C, and was allowed to stir at 25 °C overnight. The mixture was cooled to 10-15 °C, and water (200 mL) was added dropwise. Sodium borohydride (1.78 g, 47.1 mmol) was added neat in 5 portions, and the mixture was stirred at 25 °C until analysis by HPLC indicated that the reduction was complete. The pH of the mixture was adjusted to 3-5 by the addition of aqueous hydrochloric acid (4 M). The organic phase was then separated by decantation due to the thickness of the aqueous phase. The aqueous phase was extracted with isopropyl acetate (200 mL) and the organic phases were combined and evaporated under reduced pressure. The residue was dissolved in isopropyl acetate (200 mL) and was washed with water (100 mL) and an aqueous solution of sodium hydroxide (1.0 M, 100 mL). The organic phase was dried over anhydrous magnesium sulphate and evaporated under reduced pressure to give an oil (48 g). HPLC analysis indicated a purity of 46 percent. This oil was dissolved by heating in toluene (140 mL) at reflux, and then was allowed to cool to 25 °C over 1 h. The solid formed was removed by filtration, washed with toluene (2 x 20 mL) and dried under vacuum (40 °C) to give 21.2 g (purity 98.9 percent by HPLC) of the title compound.
  • 9
  • [ 371-42-6 ]
  • [ 68-12-2 ]
  • [ 383-31-3 ]
  • 10
  • [ 371-42-6 ]
  • [ 146137-79-3 ]
  • [ 1613335-09-3 ]
YieldReaction ConditionsOperation in experiment
97% With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; for 18h; 3-formyl-4-(4-fluorophenylthio)benzonitrile In a 50 mL round-bottomed flask, <strong>[146137-79-3]4-fluoro-3-formylbenzonitrile</strong> (900 mg, 5.73 mmol) and potassium carbonate (872 mg, 6.31 mmol) were suspended in DMF (10 mL) to give a yellow suspension. Then 4-fluorobenzenethiol (0.654 mL, 6.02 mmol) was added and the reaction mixture heated at 70°C for 18h. The reaction mixture was poured into water. The solid was filtered, washed with water and with a few amount of DIPE then dried in vacuo to give 1.44g of a pale yellow solid (Yield : 97percent) APCI-MS: (M+H)+ =257 1H NMR (300 MHz, DMSO-d6) delta ppm: 10.12 (s, 1H), 8.49 (d, J = 1.9 Hz, 1H), 7.85 (dd, J = 8.5, 2.0 Hz, 1H), 7.71 - 7.62 (m, 2H), 7.43 (ddd, J = 10.9, 6.0, 2.6 Hz, 2H), 6.80 (d, J = 8.5 Hz, 1H).
  • 11
  • [ 371-42-6 ]
  • [ 41602-56-6 ]
  • [ 109-77-3 ]
  • 2,4-diamino-8-(dimethylamino)-5-((4-fluorophenyl)thio)-5H-chromeno[2,3-b]pyridine-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With triethylamine; In ethanol; for 4h;Reflux; General procedure: An amount of malonitrile (2 mmol), desired thiophenol (1 mmol) and triethyl amine (0.1 mmol) were added in a solution of 4-dimethylamino-salisaldehyde (1 mmol) in 7 mL EtOH. The resulting mixture was allowed to reflux over 4 h, at which point the product precipitates out of the solution. The resulting precipitate was filtered off and dried under vacuum. The residue was then dissolved in 3 mL DMF. The insoluble particles were filtered off. A volume of 4 mL H2O was then poured into the resulting filtrate, leading to the precipitation of the pure product out of the solution. The precipitates were filtered off and dried under vacuum, leading to the pure 5H-substituted-thiochromenopyridines (1g-1i, 89%-91%) as light pinkish solids.
  • 12
  • [ 371-42-6 ]
  • [ 381-98-6 ]
  • 6-fluoro-3-(trifluoromethyl)thiochroman-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
18% With trifluorormethanesulfonic acid; In dichloromethane; at 20 - 110℃; for 0.583333h;Inert atmosphere; Microwave irradiation; General procedure: 2-trifluoromethylacrylic acid 2d (1.3 mmol, 182 mg) was transferred into a microwave vial with and a magnetic stir bar. 0.5 mL of dry CH2Cl2 was added to dissolve (partially) the acid. The solution was degassed with argon and cooled in an ice bath before the addition of the thiol (1, 1mmol). To the cooled reaction mixture 1.5 mL of CF3SO3H was added dropwise under argon atmosphere and the vial was sealed. The reaction was allowed to stir at room temperature for 30 minutes and subsequently subjected to microwave heating at 110 C for 5 minutes. After the reaction was completed, the reaction mixture was poured onto crushed ice and was quenched with solid NaHCO3. The quenched reaction mixture was extracted three times with CH2Cl2 and the combined organic extract was washed with aqueous NaHCO3 and water. The organic layer was dried over Na2SO4 and concentrated in vacuo to yield the crude product. Colored impurities were removed by addiction of activated charcoal followed by filtration. Further purification by column chromatography (hexanes/ethyl acetate) yielded the pure 3-(trifluoromethyl)thio-chroman-4-one (5).
  • 13
  • [ 371-42-6 ]
  • [ 1064194-10-0 ]
  • tert-butyl 3-[(4-fluorophenyl)thio]azetidine-1-carboxylate [ No CAS ]
  • 14
  • [ 18442-22-3 ]
  • [ 371-42-6 ]
  • C21H15BrF2OS2 [ No CAS ]
  • 15
  • [ 1753-75-9 ]
  • [ 371-42-6 ]
  • C12H7FN2S2 [ No CAS ]
  • 16
  • [ 371-42-6 ]
  • [ 1007-03-0 ]
  • C16H15FS [ No CAS ]
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