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8-methoxy-3,3,5-trimethyl-11H-pyrano(3,2-a)carbazole
Koenimbin · Kenimbine · NSC 127152 · KOENIMBINE · Koenimbine-RM · Koenimbine (Standard) · 3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano[3,2-a]carbazole · 8-Methoxy-3,3,5-trimethyl-3,11-dihydro-chromeno[5,6-b]indole
Identifikatoren & physikalische Daten
| CAS No. | 21087-98-9 |
|---|---|
| Summenformel | C19H19NO2 |
| Durchschnittliche Molmasse | 293,4 g/mol |
| Monoisotopische Masse | 293,14157885 g/mol |
| SMILES | COc1ccc2[nH]c3c4c(c(C)cc3c2c1)OC(C)(C)C=C4 |
| InChIKey | OSERHKINMDLESD-UHFFFAOYSA-N |
| PubChem CID | 97487 |
| ChEMBL | CHEMBL2323768 |
| ChEBI | CHEBI:169698 |
| EC No. | 803-172-2 |
| DTXSID | DTXSID90175317 |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 460 |
| Schmelzpunkt | 194 - 195 °C194-195℃ |
| Physical Description | Solid |
| Siedepunkt | 482.1±45.0 °C(Predicted) |
| Dichte | 1.193 |
| pKa (Säurekonstante) | 17.02±0.40(Predicted) |
| InChI | InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 |
| InChIKey | OSERHKINMDLESD-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OC)C=C2)C2=C1C1C=CC(C)(C)OC=1C(C)=C2 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| R-Sätze (R) | 36-53 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
Anwendungen & Verwendung
Beschreibung
Isolated from the fruit of Murraya koenigii Spreng. this base is closely allied to the two preceding bases as may be seen from the structure. The ultraviolet spectrum, however, differs from that of koenimbidine, having absorption maxima at 230, 240, 300, 340 and 360 mJI. The double bond in the pyrone ring may be reduced with the formation of the dihydro derivative, m.p. 250°C.