10,11-Dihydro-5H-dibenz[b,f]azepin
Iminodibenyl
Grundinformationen
- CAS
494-19-9- Standard-SMILES
c1ccc2c(c1)CCc1ccccc1N2- InChIKey
ZSMRRZONCYIFNB-UHFFFAOYSA-N- Summenformel
- C14H13N
- Durchschnittliche Molmasse
- 195,26 g/mol
- Monoisotopische Masse
- 195,10479942
Überblick
core structure of clomipramine
Namen und Bezeichner
- Bevorzugter Name
- Iminodibenyl
- IUPAC
- 6,11-dihydro-5H-benzo[b][1]benzazepine
- Lokaler Name
- 10,11-Dihydro-5H-dibenz[b,f]azepin
- Englischer Name
- Iminodibenzyl
- Summenformel
- C14H13N
- Molmasse
- 195.26
Namen und Synonyme
Iminodibenzyl494-19-910,11-Dihydro-5H-dibenzo[b,f]azepineIminobibenzyl10,11-Dihydro-5H-dibenz[b,f]azepine2,2'-Iminodibenzyl2,2'-IminobibenzylIminodibenyl5H-Dibenz[b,f]azepine, 10,11-dihydro-10,11-Dihydrodibenz(b,f)azepineRP 23669NSC 72110
Weitere Namen anzeigen
IMIDODIBENZYLlminodibenzylIminodibenzyyl
10,11-Dihydro-5-dibenz(b,f)azepineDTXSID80494145H-Dibenz(b,f)azepine, 10,11-dihydro-EINECS 207-787-110,11-Dihydro-5H-dibenz(b,f)azepineBRN 0152732262BX7OE3UDTXCID7029374
Datenbank-Bezeichner
- CAS
494-19-9- PubChem CID
- 10308
- DTXSID
DTXSID8049414- ChEMBL
CHEMBL63054- UNII
- 262BX7OE3U
- EC Number
- 207-787-1
- Nikkaji
- J24.600J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 12 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 191
Physikochemische Eigenschaften
- Schmelzpunkt
- 105 · 105-108 °C (lit.)
- Siedepunkt
- 321.94 °C · 321.94°C (rough estimate)
- Dichte
- 1.0778 · 1.0778 (rough estimate)
- Brechungsindex
- 1.6353 · 1.6353 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- pka
- 0.83 · 0.83±0.20(Predicted)
- Farbe
- Yellow to beige
- BRN
- 152732 · 152732
- InChI
- InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
- InChIKey
- ZSMRRZONCYIFNB-UHFFFAOYSA-N
- SMILES
- N1C2=CC=CC=C2CCC2=CC=CC=C12
- LogP
- 4.27 · 4.27
- CAS Datenbank
- 494 · 494-19-9(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.
Warning
H317 (37.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
REACH registered substance: 10,11-dihydro-5H-dibenz[b,f]azepine (EC: 207-787-1)
5H-Dibenzb,fazepine, 10,11-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (37.3%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339930
- RTECS-Nr.
- HN8950000
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-39-26-36/37/39-27
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information5H-Dibenz[b,f]azepine, 10,11-dihydro-: ACTIVE
Anwendungen
BeschreibungIminodibenzyl was not a new drug. It had been discovered in 1898 and used briefly as an intermediate, in the preparation of Sky Blue, a dye stuff. Iminodibenzyl, however, had a tricyclic ring structure, similar in appearance to the phenothiazines. Iminodibenzyl is an important drug intermediate, which can be used for the medicine synthesis as a tristimania and epilepsia.
Verwenden10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose.
Darstellung
synthetischeIminodibenzyl is obtained from o-nitrotoluene by condensation, reduction and cyclization.
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