5,6,7,8-Tetrahydro-4H-thieno[2,3-c]azepine hydrochloride - ≥95% , CAS No.1799420-94-2

CAS: 1799420-94-2 Cat. No.: T1035332 Molecular Weight: 189.710

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(CNC1)SC=C2.Cl
• IUPAC Name: 5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine;hydrochloride
• InChIKey: SFTDRVQFFTUYED-UHFFFAOYSA-N
• INCHI: 1S/C8H11NS.ClH/c1-2-7-3-5-10-8(7)6-9-4-1;/h3,5,9H,1-2,4,6H2;1H
• Molecular Weight: 189.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepines
• Alternative Parents: Aralkylamines Thiophenes Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aralkylamine - Azepine - Heteroaromatic compound - Thiophene - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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

• Molecular Weight: 189.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.038 Da
• Monoisotopic Mass: 189.038 Da
• Topological Polar Surface Area: 40.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 116.000
• 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: 2

XLogP3