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

CAS: 897-15-4 Cat. No.: D336042 Formula: C₁₉H₂₁NS•HCl Peso molecolare: 331.90 Numero EC: 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

Panoramica

Dothiepin hydrochloride is a tricyclic antidepressant.

Specifications

Sinonimi

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

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 508815053
• Sorrisi canonici: 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+
• Isomeri SMILES: CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=CC=CC=C31.Cl
• WGK Germania: 3
• RTECS: HQ2975000
• Peso molecolare: 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
    • Classe Benzothiepins
      • Subclass Dibenzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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Plasmodium falciparum (966862 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO (≥26 mg/mL), water (1:2), alcohol (1:8), and chloroform (1:2).
• Indice di rifrazione: n20D~1.66 (Predicted)
• Peso molecolare: 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