11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride - ≥98% , CAS No.111974-74-4

CAS: 111974-74-4 Cat. No.: P189711 Molecular Weight: 368.32 EC Number: 700-276-9 PubChem CID: 19842188

GRADE & PURITY ≥98%

Synonyms

11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine Dihydrochloride | 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride | 11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine--hydrogen chloride (1/2) | KS-5300 | NCGC00370925-01 | Dibenzo[b,f][1,4]thiazep

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

11-(1-Piperazinyl)dibenzo[b, f][1, 4]thiazepine Dihydrochloride | 11-(1-Piperazinyl)-dibenzo[b, f][1, 4]thiazepine dihydrochloride | 11-(Piperazin-1-yl)dibenzo[b, f][1, 4]thiazepine--hydrogen chloride (1/2) | KS-5300 | NCGC00370925-01 | Dibenzo[b, f][1, 4]thiazep

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl
• IUPAC Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
• InChIKey: PZQCQHZDUIIKFU-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
• Isomeric SMILES: C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl
• PubChem CID: 19842188
• Molecular Weight: 368.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines
      • Subclass Dibenzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Dibenzothiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiazepines
• Alternative Parents: Diarylthioethers Piperazines Imidolactams Benzenoids Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxamidines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiazepine - Diarylthioether - Aryl thioether - 1,4-diazinane - Piperazine - Benzenoid - Imidolactam - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Secondary amine - Amidine - Secondary aliphatic amine - Carboxylic acid amidine - Azacycle - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiazepines. These are compounds containing a dibenzothiazepine moiety, which consists of two benzene connected by a thiazepine ring.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO,ethanol
• Molecular Weight: 368.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 367.068 Da
• Monoisotopic Mass: 367.068 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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