Thebaine
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Grundinformationen
- CAS
115-37-7- Standard-SMILES
COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5- InChIKey
FQXXSQDCDRQNQE-VMDGZTHMSA-N- Summenformel
- C19H21NO3
- Durchschnittliche Molmasse
- 311,4 g/mol
- Monoisotopische Masse
- 311,15214353
Überblick
Thebaine is a morphinane alkaloid and an organic heteropentacyclic compound. It is functionally related to an oripavine. It is a conjugate base of a thebaine(1+).
Namen und Bezeichner
- Bevorzugter Name
- Thebaine
- IUPAC
- (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Namen und Synonyme
THEBAINEParamorphine115-37-7Thebain3-O-Methyl-oripavinDTXSID70460992P9MKG8GX74,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadienCHEBI:9519IDS-NT-002DTXCID5026099
Weitere Namen anzeigen
(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolineRefChem:389309204-084-1NCGC00160239-01Thebaine (1.0mg/ml in Acetonitrile)
Datenbank-Bezeichner
- CAS
115-37-7- PubChem CID
- 5324289
- DTXSID
DTXSID7046099- ChEMBL
CHEMBL403893- ChEBI
CHEBI:9519- UNII
- 2P9MKG8GX7
- EC Number
- 204-084-1
- Nikkaji
- J5.266C
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 30,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 585
Experimentelle und physikochemische Eigenschaften
Drugs
DEA NFLIS-Drug Category -> Narcotic Analgesics
DEA Schedule II Controlled Substance
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
SpringerMaterials PropertiesCrystal structure
Human DrugsPharmaceuticals
Collision Cross Section172.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated]
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P262, P264, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 220 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
DEA schedule II controlled substance
Status: Active Update: 20-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19283
Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 2 (20%)
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools.
Agents that induce NARCOSIS. Narcotics include agents that cause somnolence or induced sleep (STUPOR); natural or synthetic derivatives of OPIUM or MORPHINE or any substance that has such effects. They are potent inducers of ANALGESIA and OPIOID-RELATED DISORDERS.
Verwendung und Herstellung
Use ClassificationPharmaceuticals
Zugehörige Reaktionen
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Notizen zur Verbindung
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