trans-10,11-Dibromodibenzosuberone

Cyclobenzaprine Impurity 2 · Cyclobenzaprine Impurity 12 · TRANS-10,11-DIBROMODIBENZOSUBERONE · 10,11-Dibromo10,11-dihydro-5-dibenzosuberenone · 10,11-Dibromo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one,10,11-dibromo-10,11-dihydro-, (10R,11R)-rel-

https://huagongshe.com/de/chemical/601421

Molekülstruktur von trans-10,11-Dibromodibenzosuberone

Identifikatoren & physikalische Daten

CAS No.	39654-52-9
Summenformel	C15H10Br2O
Durchschnittliche Molmasse	366,05 g/mol
Monoisotopische Masse	363,90984 g/mol
SMILES	O=C1c2ccccc2C(Br)C(Br)c2ccccc21
InChIKey	UXTYUOCJQGRAIG-UHFFFAOYSA-N
PubChem CID	601421
EC No.	620-606-4

Chemische & physikalische Eigenschaften

XLogP	4,3
Polarare Oberfläche (TPSA)	17,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	0
Schwere Atome	18
Formalladung	0
Komplexität	300
Schmelzpunkt	213 °C (dec.)(lit.)
Siedepunkt	395.6±42.0 °C(Predicted)
Dichte	1.751±0.06 g/cm3(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-37/39

Anwendungen & Verwendung

Verwenden

10,11-Dibromo10,11-dihydro-5-dibenzosuberenone is an intermediate in the synthesis of 10-Hydroxy (E)-Amitriptyline (D462790). (5E)-5-[3-(dimethylamino)propylidene]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-ol is a metabolite of amitriptyline (A633350) which is a dibenzocycloheptadiene derivative and an antidepressant (1). Amitriptyline is also a TrkA and TrkB receptor agonist and exhibits neurotrophic and anti-inflammatory activities (2,3). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA).