Dothiepin hydrochloride - ≥95% , CAS No.897-15-4

CAS: 897-15-4 Cat. No.: D336042 Summenformel: C₁₉H₂₁NS•HCl Molekulargewicht: 331.90 EG-Nummer: 212-978-8

GRADE & PURITY ≥95%

Synonyms

CHEBI:36805 | Dothiepin hydrochloride | 11-[3-(Dimethylamino)propylidene]-6,e]thiepine hydrochloride | 1-Propanamine,e]thiepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride | AKOS000321190 | DOSULEPIN HYDROCHLORIDE [JAN] | Dothiepin Hydrochloride; Dosulepin

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

Dothiepin hydrochloride is a tricyclic antidepressant.

Specifications

Synonyme

CHEBI:36805 | Dothiepin hydrochloride | 11-[3-(Dimethylamino)propylidene]-6,e]thiepine hydrochloride | 1-Propanamine,e]thiepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride | AKOS000321190 | DOSULEPIN HYDROCHLORIDE [JAN] | Dothiepin Hydrochloride; Dosulepin

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

508815053

Kanonisches Lächeln

CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl

IUPAC Name

(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

InChIKey

XUPZAARQDNSRJB-SJDTYFKWSA-N

INCHI

1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;

Isomere SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=CC=CC=C31.Cl

WGK Deutschland

3

RTECS

HQ2975000

Molekulargewicht

331.90

Reaxy-Rn

4339832

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4339832&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiepins
      • Subclass Dibenzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiepins
• Subclass: Dibenzothiepins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiepins
• Alternative Parents: Alkylarylthioethers Benzenoids Trialkylamines Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiepin - Aryl thioether - Alkylarylthioether - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
• External Descriptors: dothiepin hydrochloride

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (≥26 mg/mL), water (1:2), alcohol (1:8), and chloroform (1:2).
• Brechungsindex: n20D~1.66 (Predicted)
• Molekulargewicht: 331.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 331.116 Da
• Monoisotopic Mass: 331.116 Da
• Topological Polar Surface Area: 28.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3