R-56109 hydrochloride

HCID 11334359CAS 84163-13-3

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Grundinformationen

Standard-SMILES: Cl.Fc1ccc2c(C3CCNCC3)noc2c1
InChIKey: CWPSRUREOSBKBQ-UHFFFAOYSA-N
Summenformel: C12H14ClFN2O
Durchschnittliche Molmasse: 256,7 g/mol
Monoisotopische Masse: 256,07786897

Namen und Bezeichner

Bevorzugter Name: R-56109 hydrochloride
IUPAC: 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
Englischer Name: 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride
Summenformel: C12H14ClFN2O
Molmasse: 256.7

Namen und Synonyme

84163-13-36-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochlorideR-56109 hydrochlorideX3U18DS1Y74-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole monohydrochloride1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1)6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochlorideDTXSID90233082RefChem:872107DTXCID90155573700-303-4

Weitere Namen anzeigen

6-FLUORO-3-(PIPERIDIN-4-YL)BENZO[D]ISOXAZOLEPaliperidone int 2TIMTEC-BB SBB0114382-benzisoxazole HCl6-Fluoro-3-(4-piperiPaliperidone USP RC B6--3-(4-)-1,2 KY-16-05Risperidone Impurity MASINEX-REAG BAS 13549338

6-Fluoro-3-(4-piperidyl)-1,2-benzisoxazole hydrochloride6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole HClMFCD06658529UNII-X3U18DS1Y76-fluoro-3-piperidin-4-yl-benzo[d]isoxazole hydrochloride6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride11T-0035

Datenbank-Bezeichner

CAS: 84163-13-3
PubChem CID: 11334359
DTXSID: DTXSID90233082
UNII: X3U18DS1Y7
EC Number: 700-303-4

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 38,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 245

Physikochemische Eigenschaften

Schmelzpunkt: 293 · 293-295 °C
Dichte: 1.42 g/cm3 · 1.42g/cm3 at 20℃
Dampfdruck: 0.002 · 0.002-0.005Pa at 20-25℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly, Heated), Methanol (Very Slightly, Heated), Water (Slightly, Heated)
Aggregatzustand: Solid
Farbe: White to Off-White
Major Application: pharmaceutical
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 · -0.84 at 20℃ and pH7
CAS Datenbank: 84163 · 84163-13-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 13.6% (3 of 22) of reports.

Danger

H301 (27.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 27-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/24383

Hazard Classes and CategoriesAcute Tox. 3 (27.3%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2934990002
hazard_code: Xi
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Hydrochloride (Risperidone EP Impurity M; Paliperidone USP Related Compound B) is a novel antiproliferative agent.