(5α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-on

OXYCODONE BASE · C06171 · CODEINONE · 6-codeinone · 6-Oxocodeine · Oxycodone Related Compound C · Codeine Monohydrate Impurity I · Oxycodone Related CoMpound C CII

https://huagongshe.com/de/chemical/5459910

Molekülstruktur von (5α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-on

Identifikatoren & physikalische Daten

CAS No.	467-13-0
Summenformel	C18H19NO3
Durchschnittliche Molmasse	297,3 g/mol
Monoisotopische Masse	297,13649347 g/mol
SMILES	COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey	XYYVYLMBEZUESM-CMKMFDCUSA-N
PubChem CID	5459910
ChEMBL	CHEMBL257627
ChEBI	CHEBI:18399
EC No.	207-386-1
DTXSID	DTXSID70196909
Lokaler Name	(5α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-on

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	38,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	1
Schwere Atome	22
Formalladung	0
Komplexität	546
Schmelzpunkt	182-183°C
Siedepunkt	466.9±45.0 °C(Predicted)
Dichte	1.34±0.1 g/cm3(Predicted)
Lagerbedingungen	Controlled Substance, -20°C Freezer
Löslichkeit	DMF: 20 mg/mlDMF:PBS (pH 7.2) (1:1): 0.5 mg/mlDMSO: 10 mg/ml
Aggregatzustand	A crystalline solid
pKa (Säurekonstante)	8.10±0.20(Predicted)
Hauptanwendungen	pharmaceutical
InChI	1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
InChIKey	XYYVYLMBEZUESM-CMKMFDCUSA-N
SMILES	N1([C@H]2[C@H]3[C@@]4([C@@H](Oc5c4c(ccc5OC)C2)C(=O)C=C3)CC1)C
CAS Datenbank	467-13-0

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P270, P271, P301+P316, P301+P317, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Hazard Classes and Categories	Acute Tox. 3 (50%)Acute Tox. 3 (100%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2939190000
R-Sätze (R)	22
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 OralSTOT SE 3

Anwendungen & Verwendung

Verwenden

A metabolite of Codeine. Controlled substance