11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepin-7-ol - ≥95% , CAS No.232597-73-8

CAS: 232597-73-8 Cat. No.: H344174 Molecular Weight: 311.40

GRADE & PURITY ≥95%

Synonyms

UNII-NB6I4M7RFP | Dibenzo(b,f)(1,4)thiazepin-7-ol, 11-(1-piperazinyl)- | NB6I4M7RFP | M 236303 | 7-Hydroxy-N-des{[2-(2-hydroxy)ethoxy]ethyl} Quetiapine Dihydrochloride | DTXSID60435455 | SCHEMBL2159879 | 11-(1-PIPERAZINYL)-DIBENZO[B,F][1,4]THIAZEPIN-7-OL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-NB6I4M7RFP | Dibenzo(b, f)(1, 4)thiazepin-7-ol, 11-(1-piperazinyl)- | NB6I4M7RFP | M 236303 | 7-Hydroxy-N-des{[2-(2-hydroxy)ethoxy]ethyl} Quetiapine Dihydrochloride | DTXSID60435455 | SCHEMBL2159879 | 11-(1-PIPERAZINYL)-DIBENZO[B, F][1, 4]THIAZEPIN-7-OL

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42
• IUPAC Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepin-2-ol
• InChIKey: CAWOJGJDGLXKTF-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3OS/c21-12-5-6-14-16(11-12)22-15-4-2-1-3-13(15)17(19-14)20-9-7-18-8-10-20/h1-6,11,18,21H,7-10H2
• Isomeric SMILES: C1CN(CCN1)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42
• Molecular Weight: 311.40
• Reaxy-Rn: 10020282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10020282&ln=

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 1-hydroxy-2-unsubstituted benzenoids Piperazines Imidolactams Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxamidines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiazepine - Diarylthioether - Aryl thioether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1,4-diazinane - Piperazine - Imidolactam - Benzenoid - Amidine - Carboxylic acid amidine - Secondary aliphatic amine - Azacycle - Secondary amine - Thioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol and Water
• Molecular Weight: 311.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 311.109 Da
• Monoisotopic Mass: 311.109 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 424.000
• 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: 1