HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile
ROY · Olanzapine Related CoMpound A · Olanzapine-1 · -2-(2-nitroaniL · Olanzapine impurity505 · Olanzapine EP IMpurity A · Olanzapine EA Impurity A · Olanzapine impurity A CRS
Identifikatoren & physikalische Daten
| CAS No. | 138564-59-7 |
|---|---|
| Summenformel | C12H9N3O2S |
| Durchschnittliche Molmasse | 259,29 g/mol |
| Monoisotopische Masse | 259,04154753 g/mol |
| SMILES | Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1 |
| InChIKey | NPXUFPFFHANGDL-UHFFFAOYSA-N |
| PubChem CID | 395460 |
| ChEMBL | CHEMBL1990114 |
| EC No. | 421-300-1 |
| DTXSID | DTXSID40160713 |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 110 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 362 |
| Schmelzpunkt | 109.0 to 115.0 °C |
| Siedepunkt | 425.4±45.0 °C(Predicted) |
| Dichte | 1.39±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly) |
| pKa (Säurekonstante) | -3.24±0.50(Predicted) |
| Aggregatzustand | solid |
| Farbe | Light yellow to Amber to Dark green |
| BRN | 7485862 |
| Hauptanwendungen | pharmaceutical small molecule |
| InChI | InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3 |
| InChIKey | NPXUFPFFHANGDL-UHFFFAOYSA-N |
| SMILES | C1(NC2=CC=CC=C2[N+]([O-])=O)SC(C)=CC=1C#N |
| CAS Datenbank | 138564-59-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Status: Active Update: 29-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/13948 |
| Hazard Classes and Categories | Eye Irrit. 2 (95.1%)Aquatic Acute 1 (100%)Hazardous to the aquatic environment (acute) - category 1 |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | UN 3077 9 / PGIII |
| Zollcode | 2934990002 |
| R-Sätze (R) | 22-50/53 |
| Gefahrensymbole | N |
| Sicherheitshinweise (S) | 22-60-61 |
| Gefahrenklasse | 9Aquatic Acute 1Aquatic Chronic 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile is an impurity of Olanzapine (O253750). Olanzapine impurity A (EP).