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

Codeinone

HCID 5459910CAS 467-13-0

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Grundinformationen

Standard-SMILES: COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: XYYVYLMBEZUESM-CMKMFDCUSA-N
Summenformel: C18H19NO3
Durchschnittliche Molmasse: 297,3 g/mol
Monoisotopische Masse: 297,13649347

Überblick

Codeinone is an isoquinoline alkaloid. It is functionally related to a morphine. It is a conjugate base of a codeinone(1+).

Namen und Bezeichner

Bevorzugter Name: Codeinone
IUPAC: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Lokaler Name: (5α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-on
Englischer Name: CODEINONE
Summenformel: C18H19NO3
Molmasse: 297.35

Namen und Synonyme

Codeinone6-Codeinone467-13-022B5AW0ANNCHEBI:18399DTXSID701969093-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinolin-7-oneRefChem:127384DTXCID60119400(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7-one

Weitere Namen anzeigen

OXYCODONE BASEC061716-OxocodeineOxycodone Related Compound CCodeine Monohydrate Impurity IOxycodone Related CoMpound C CIIOxycodone USP Related Compound CCodeine Monohydrate EP Impurity I

207-386-1935-619-3UNII-22B5AW0ANNEINECS 207-386-1(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-oneBRN 00941884-27-00-03599 (Beilstein Handbook Reference)Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-

Datenbank-Bezeichner

CAS: 467-13-0
PubChem CID: 5459910
DTXSID: DTXSID70196909
ChEMBL: CHEMBL257627
ChEBI: CHEBI:18399
UNII: 22B5AW0ANN
EC Number: 207-386-1、935-619-3
Nikkaji: J11.325E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 38,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 22
Formalladung: 0
Komplexität: 546

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-183°C
Siedepunkt: 466.9 · 466.9±45.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Controlled Substance, -20°C Freezer
Löslichkeit: 20 mg/ml; · DMF: 20 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 10 mg/ml
Aggregatzustand: A crystalline solid
pka: 8.1 · 8.10±0.20(Predicted)
Major Application: 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 · 467-13-0

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H301 (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.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]