Norbuprenorphine
Grundinformationen
- CAS
78715-23-8- Standard-SMILES
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5- InChIKey
YOYLLRBMGQRFTN-IOMBULRVSA-N- Summenformel
- C25H35NO4
- Durchschnittliche Molmasse
- 413,5 g/mol
- Monoisotopische Masse
- 413,2566086
Namen und Bezeichner
- Bevorzugter Name
- Norbuprenorphine
- IUPAC
- (1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
- Englischer Name
- NORBUPRENORPHINE
- Summenformel
- C25H35NO4
- Molmasse
- 413.55
Namen und Synonyme
Norbuprenorphine78715-23-8Des(cyclopropylmethyl)buprenorphineDTXSID608914367E53B4O073RefChem:166559DTXCID501030550CHEBI:172315(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol6,14-Ethenomorphinan-7-methanol, alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphaS,5alpha,7alpha)-Norbuprenorphine (1.0 mg/mL in Methanol)UNII-7E53B4O073
Weitere Namen anzeigen
N-DealkylbuprenorphineOSD S L1OSD S L2OSD U L4OSD U L1OSD U L3OSD S L4OSD U L2OSD S L3OSD VB L3
(2S)-2-(4,5alpha-Epoxy-3-hydroxy-6-methoxy-6alpha,14-ethano-14alpha-morphinan-7alpha-yl)-3,3-dimethylbutan-2-ol (Norbuprenorphine)Epitope ID:2270796CHEMBL1743323SCHEMBL14408877Norbuprenorphine, 1mg/ml in MethanolNorbuprenorphine 0.1 mg/ml in MethanolNorbuprenorphine 1.0 mg/ml in MethanolNorbuprenorphine, 0.1mg/ml in Methanol
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 71 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 752
Physikochemische Eigenschaften
- Schmelzpunkt
- 221 · 221-224°C
- Siedepunkt
- 562.7 · 562.7±50.0 °C(Predicted)
- Dichte
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- Flammpunkt
- 9 ℃ · 9℃
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- Löslichkeit
- Chloroform (Sparingly), Methanol (Slightly)
- pka
- 9.14 · 9.14±0.60(Predicted)
- Aggregatzustand
- A neat solid
- InChIKey
- YOYLLRBMGQRFTN-IOMBULRVSA-N
- SMILES
- CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4)c56
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
H302+H332 (61.5%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Status: No longer Valid Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24211；Status: No longer Valid Update: 11-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16678
6,14-Ethenomorphinan-7-methanol, .alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-.alpha.-methyl-, (.alpha.S,5.alpha.,7.alpha.)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)
Regulatorische Informationen
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites
Norbuprenorphine has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]oxane-2-carboxylic acid.；Norbuprenorphine is a known human metabolite of Buprenorphine.
Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm；Membrane
Anwendungen
BeschreibungNorbuprenorphine (CRM) (Item No. 20127) is a certified reference material categorized as an opioid. It is a major active metabolite of buprenorphine (Item Nos. 14025 | ISO60178). This product is intended for research and forensic applications.
VerwendenA metabolite of Buprenorphine
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