Grundinformationen
- Standard-SMILES
C1=Cc2ccccc2Nc2ccccc21- InChIKey
LCGTWRLJTMHIQZ-UHFFFAOYSA-N- Summenformel
- C14H11N
- Durchschnittliche Molmasse
- 193,24 g/mol
- Monoisotopische Masse
- 193,08914935
Überblick
5H-dibenzo[b,f]azepine is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.
Namen und Bezeichner
- Bevorzugter Name
- Dibenz(b,f)azepine
- IUPAC
- 11H-benzo[b][1]benzazepine
- Lokaler Name
- 5H-dibenz[b,f]azepin
- Englischer Name
- Iminostilbene
- Summenformel
- C14H11N
- Molmasse
- 193.24
Namen und Synonyme
Iminostilbene256-96-2Dibenz(b,f)azepine2,2'-Iminostilbene2,3,6,7-DibenzazepineStilbene, 2,2'-imino-Dibenz[b,f]azepine5-AZADIBENZO(A,E)CYCLOHEPTATRIENENSC-123458J411KQJ8C25-Azadibenzo[a,e]cycloheptatrieneDTXSID90871625
Weitere Namen anzeigen
5H-Dibenz[b,f]azepineCarbaMazepine Related CoMpound BIminostilben5H-Dibenz[b,f]azepin5H-Dibenzo(b,f)azepineR-FMOCRP 9989IminostiLNSC 123458
RefChem:132797DTXCID4020458DTXCID60819276205-970-0(2S)-2-((2-(3,5-difluorophenyl)acetyl)amino)-N-((7S)-5-methyl-6-oxo-7H-benzo(d)(1)benzazepin-7-yl)propanamideDibenzazepineDTXSID60404585H-Dibenzo[b,f]azepine
Datenbank-Bezeichner
- CAS
256-96-2- PubChem CID
- 9212
- DTXSID
DTXSID90871625- ChEMBL
CHEMBL243596- ChEBI
CHEBI:47802- UNII
- J411KQJ8C2
- EC Number
- 205-970-0
- Nikkaji
- J24.602F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 12 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 222
Experimentelle und physikochemische Eigenschaften
Chemical ClassesPharmaceutical
DrugsPharmaceuticals -> Metabolite of Carbamazepine
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 197 °C · 197 °C
- Siedepunkt
- 221 °C · 221 °C(lit.)
- Dichte
- 1.29 g/mL · 1.290 g/mL at 20 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.523(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- 50 mg/mL, · dioxane: 50 mg/mL, clear
- Aggregatzustand
- powder
- pka
- 1.71 · 1.71±0.20(Predicted)
- Farbe
- yellow to orange
- Wasserlöslichkeit
- Soluble in ethyl acetate (25 mg/ml), water (partly), dioxane, chloroform, and DMSO.
- BRN
- 1343358 · 1343358
- InChI
- 1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
- InChIKey
- LCGTWRLJTMHIQZ-UHFFFAOYSA-N
- SMILES
- N1c2ccccc2C=Cc3ccccc13
- LogP
- 4.06 · 4.06
- CAS Datenbank
- 256 · 256-96-2(CAS DataBase Reference)
- NIST chemische Informationen
- o,o'-Iminostilbene(256-96-2)
- EPA chemische Informationen
- 5 H-Dibenz[b,f]azepine · 5H-Dibenz[b,f]azepine (256-96-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (78.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 28-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13753
Hazard Classes and CategoriesAcute Tox. 4 (78.2%)
Toxikologische Informationen
USGS Health-Based Screening Levels for Evaluating Water-Quality
Iminostilbene
Pharmaceutical
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Sicherheitsdaten
- F
- 10-21
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29339900
- risk_code
- 34-51/53-22-36/37/38
- hazard_code
- C,Xi,N,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-61-27-24/25
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
Chemie und Industrie
Pharmakologische Informationen
ATC CodeN03AF01
MeSH Pharmacological Classification
Agents that suppress GAMMA-SECRETASE by inhibiting or modulating its activities. Targeted enzymatic activities include its involvement in accumulation of toxic AMYLOID BETA-PEPTIDES (e.g., Aβ42) in ALZHEIMER DISEASE and activation of NOTCH RECEPTOR mediated SIGNAL PATHWAYS in certain cancer types.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Verwendung und Herstellung
Use ClassificationPharmaceuticals -> Nervous System -> Antiepileptics -> Carboxamide derivatives -> Transformation products
Anwendungen
VerwendenIminostilbene is mainly used as a pharmaceutical intermediate for the production of carbamazepine, Oxcarbazepine, and rhodium catalyst ligand. It is a metabolite of of carbamazepine which is used primarily in the treatment of epilepsy and neuropathic pain.
Darstellung
synthetischeiminostilbene synthesis: 10,11-Dihydro-5-dibenz(b,f)azepine [Iminodibenzyl, 494-19-9] as raw material was acylated by triphosgene, after bromination by bromine and dehydrobromination, reacted with sodium hydroxide in isopropanol to give Iminostilbene.
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Ergänzende Hinweise
DefinitionChEBI: Iminostilbene is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.
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