HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-
MPCN · AURORA KA-6226 · N-DeMethylricinine · N-DeMethyl Ricinine · Gimeraux impurities2 · -TropisetronC17H2N2O2 · SS-TROPISETRONC17H2N2O2 · 3-Cyano-4-methoxy-2-pyridone
Identifikatoren & physikalische Daten
| CAS No. | 21642-98-8 |
|---|---|
| Summenformel | C7H6N2O2 |
| Durchschnittliche Molmasse | 150,13 g/mol |
| Monoisotopische Masse | 150,04292743 g/mol |
| SMILES | COc1cc[nH]c(=O)c1C#N |
| InChIKey | MWGIDWPSRDMIQN-UHFFFAOYSA-N |
| PubChem CID | 2786702 |
| ChEMBL | CHEMBL350154 |
| EC No. | 800-656-5 |
| DTXSID | DTXSID60176033 |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 293 |
| Schmelzpunkt | 293°C |
| Siedepunkt | 421.8±45.0 °C(Predicted) |
| Dichte | 1.27±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in Dimethyl sulfoxide. |
| pKa (Säurekonstante) | 7.99±0.10(Predicted) |
| Aggregatzustand | Crystalline Solid |
| Farbe | Pale yellow |
| Stabilität | Hygroscopic |
| InChI | InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10) |
| InChIKey | MWGIDWPSRDMIQN-UHFFFAOYSA-N |
| SMILES | C1(=O)NC=CC(OC)=C1C#N |
| CAS Datenbank | 21642-98-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 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 (66.7%) |
| UN-Transportnummer | 3439 |
| Zollcode | 29349990 |
| R-Sätze (R) | 20/21/22-36/37/38-22-25 |
| Gefahrensymbole | Xi,Xn,T |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-45-24/25 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
N-Demethylricinine is a demethylated metabolite of Ricinine (R495550), an alkaloid extract from the castor-oil plant (Ricinus communalis). N-Demethylricinine is an impurity in the production of Gime racil.