6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride Chemical Properties

Melting point:

293-295 °C

Density 

1.42g/cm3 at 20℃

vapor pressure 

0.002-0.005Pa at 20-25℃

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

DMSO (Slightly, Heated), Methanol (Very Slightly, Heated), Water (Slightly, Heated)

form 

Solid

color 

White to Off-White

InChI

InChI=1S/C12H13FN2O.ClH/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H

InChIKey

CWPSRUREOSBKBQ-UHFFFAOYSA-N

SMILES

N1OC2C=C(C=CC=2C=1C1CCNCC1)F.Cl

LogP

-0.84 at 20℃ and pH7

CAS DataBase Reference

84163-13-3(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

HazardClass 

IRRITANT

HS Code 

2934990002

6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride Usage And Synthesis

Uses

6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Hydrochloride (Risperidone EP Impurity M; Paliperidone USP Related Compound B) is a novel antiproliferative agent.

Synthesis

The general procedure for the synthesis of 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride from (2,4-difluorophenyl)-(4-piperidinyl)methanone oxime hydrochloride was as follows: potassium hydroxide (27 g) was dissolved in 600 mL of methanol, followed by addition of (2,4-difluorophenyl)-(4-piperidinyl)methanone oxime hydrochloride (55 g). The reaction mixture was heated to reflux for about 2.5 hours. After completion of the reaction, it was cooled to room temperature, dried by adding an appropriate amount of anhydrous magnesium sulfate and stirred for about 1 hour. The filtrate was concentrated under reduced pressure to remove the solvent. To the concentrate was added 500mL of acetone, stirred at room temperature for about 0.5 hours, and filtered to remove insoluble material. Hydrochloric acid was slowly added to the filtrate and the pH was adjusted to 2?3, precipitating a white solid. The solid was collected by filtration and dried to give 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride (35 g) with 0.4% methanol.

References

[1] Patent: CN106831742, 2017, A. Location in patent: Paragraph 0041; 0042

6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride(84163-13-3)Related Product Information

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