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HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 667477Erstellt: 26. Oktober 2026

Sinequan

(E)-Doxepin · trans-Doxepin · (E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine · 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, (3E)- · (3E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propana mine · (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine · 3-[(11E)-Dibenzo[b,e]oxepin-11(6H)-ylidene]-N,N-dimethyl-1-propaneamine · N,N-Dimethyl-3-[[(E)-6,11-dihydrodibenz[b,e]oxepin]-11-ylidene]propylamine

https://huagongshe.com/de/chemical/667477

Molekülstruktur von Sinequan

Identifikatoren & physikalische Daten

CAS No.1668-19-5
SummenformelC19H21NO
Durchschnittliche Molmasse279,4 g/mol
Monoisotopische Masse279,16231429 g/mol
SMILESCN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKeyODQWQRRAPPTVAG-GZTJUZNOSA-N
PubChem CID667477
ChEMBLCHEMBL860
EC No.964-082-8
DTXSIDDTXSID90859605

Chemische & physikalische Eigenschaften

XLogP4,3
Polarare Oberfläche (TPSA)12,5
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen3
Schwere Atome21
Formalladung0
Komplexität363
ArzneimittelPharmaceuticals -> Tricyclic Antidepressants (TCAs)Pharmaceuticals -> Listed in ZINC15
Human DrugsAntidepressants -> Tricyclic antidepressants (TCA)Pharmaceuticals
Dissociation Constants98.7
Collision Cross Section164.0 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: Antidepressants]162.23 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Siedepunkt413.3±44.0 °C(Predicted)
Dichte1.122±0.06 g/cm3(Predicted)
pKa (Säurekonstante)9.19±0.28(Predicted)

Sicherheit & Vorschriften

GHS-EinstufungDangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P263, P264, P270, P273, P280, P301+P316, P318, P321, P330, P391, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Regulatorische InformationenREACH registered substance: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine (EC: 964-082-8)
Hazard Classes and CategoriesAcute Tox. 3 (100%)