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

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

Iupac Name:6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
CAS No.: 84163-13-3
Molecular Weight:256.705
Modify Date.: 2022-04-17 00:48
1. Names and Identifiers
1.1 Name
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride
1.2 Synonyms

1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1) 1,2-Benzisoxazole,6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1) 4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)PIPERIDINE 6--3-(4-)-1,2 KY-16-05 6-Fluor-3-(piperidin-4-yl)-1,2-benzisoxazolhydrochlorid 6-Fluoro-3-(4-piperidinyl)-1,2-benzoxazole hydrochloride 6-Fluoro-3-(4-piperidinyl)-1,2-benzoxazole hydrochloride (1:1) 6-Fluoro-3-(piperidin-4-yl)-1,2-benzisoxazole hydrochloride 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride 6-Fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride (1:1) 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole,hydrochloride ASINEX-REAG BAS 13549338 Iloperidone intermediate MFCD03236724 Paliperidone int 2 Paliperidone Related CoMpound B Paliperidone Related Compound B (20 mg) (6-fluoro-3-(piperidin-4-yl)benzoisoxazole hydrochloride)

1.3 CAS No.
84163-13-3
1.4 CID
11334359
1.5 EINECS(EC#)
700-303-4
1.6 Molecular Formula
C12H14ClFN2O (isomer)
1.7 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
1.8 InChkey
CWPSRUREOSBKBQ-UHFFFAOYSA-N
1.9 Canonical Smiles
C1CNCCC1C2=NOC3=C2C=CC(=C3)F.Cl
1.10 Isomers Smiles
C1CNCCC1C2=NOC3=C2C=CC(=C3)F.Cl
2. Properties
3.1 Melting point
296-307°C
3.1 Boiling point
387.3 °C at 760 mmHg
3.1 Flash Point
188 °C
3.1 Precise Quality
256.07800
3.1 PSA
38.06000
3.1 logP
3.56470
3.1 Appearance
white or off-white crystal
3.2 Color/Form
Powder
3.3 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Hazard Class
IRRITANT
4.1 RIDADR
NONH for all modes of transport
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Other Information
7.0 Uses
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Hydrochloride (Risperidone EP Impurity M; Paliperidone USP Related Compound B) is a novel antiproliferative agent.
8. Computational chemical data
  • Molecular Weight: 256.705g/mol
  • Molecular Formula: C12H14ClFN2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 256.0778689
  • Monoisotopic Mass: 256.0778689
  • Complexity: 245
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 38.1
  • Heavy Atom Count: 17
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccBzIQAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHwAUAAAADQzBngwwhtLQAACpA6RyQgCCAAAkIAAomKE+TNoIJrqAlZOEMYBm0BmIyceYyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
10. Realated Product Infomation