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3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole
6-FLUORO-3-(4-PIPERIDINYL)-1,2-BENZISOXAZOLE HCL · Compound 84163-77-9 · Risperidone Impurity 27 · Paliperidone Impurity B · Iloperidone Piperidine Impurity · 6-Fluoro-3-(4-piperidinyl)benzisoxazole · Risperidone AMine IMpurity Hydrochloride · 6 Fluoro-3-(4-piperid)-1,2-Benzisoxazole
Identifikatoren & physikalische Daten
| CAS No. | 84163-77-9 |
|---|---|
| Summenformel | C12H13FN2O |
| Durchschnittliche Molmasse | 220,24 g/mol |
| Monoisotopische Masse | 220,10119126 g/mol |
| SMILES | Fc1ccc2c(C3CCNCC3)noc2c1 |
| InChIKey | MRMGJMGHPJZSAE-UHFFFAOYSA-N |
| PubChem CID | 849421 |
| ChEMBL | CHEMBL1668844 |
| EC No. | 617-540-3 |
| DTXSID | DTXSID50233083 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 245 |
| Schmelzpunkt | 59-62°C |
| Siedepunkt | 359.0±42.0 °C(Predicted) |
| Dichte | 1.216±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 9.74±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Stabilität | Hygroscopic |
| InChI | 1S/C12H13FN2O/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 |
| InChIKey | MRMGJMGHPJZSAE-UHFFFAOYSA-N |
| SMILES | Fc1ccc2c(noc2c1)C3CCNCC3 |
| CAS Datenbank | 84163-77-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (95%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1 / PGIII |
| Zollcode | 29349990 |
| R-Sätze (R) | 25-36/37/38 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45-26 |
| Gefahrenklasse | IRRITANTAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
An Intermediate in the synthesis of risperidone and iloperidone.