4H-Thieno[2,3-d]azepin-4-ol, 5,6,7,8-tetrahydro- - ≥98% , CAS No.102997-00-2

CAS: 102997-00-2 Cat. No.: H970555 Molecular Weight: 169.250

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNCC(C2=C1SC=C2)O
• IUPAC Name: 5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-4-ol
• InChIKey: DDPZHHCKZWIJJB-UHFFFAOYSA-N
• INCHI: 1S/C8H11NOS/c10-7-5-9-3-1-8-6(7)2-4-11-8/h2,4,7,9-10H,1,3,5H2
• Molecular Weight: 169.250

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 Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azepine - Aralkylamine - Thiophene - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Azacycle - Organic oxygen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - 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: 169.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 169.056 Da
• Monoisotopic Mass: 169.056 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 142.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1