5,5-Dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine , CAS No.189019-45-2

CAS: 189019-45-2 Cat. No.: D1287446 PubChem CID: 10797169

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(CC2=C(CN1)SC=C2)C
• IUPAC Name: 5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]pyridine
• InChIKey: XIGNRIZVQFQSAS-UHFFFAOYSA-N
• INCHI: 1S/C9H13NS/c1-9(2)5-7-3-4-11-8(7)6-10-9/h3-4,10H,5-6H2,1-2H3
• Isómeros SMILES: CC1(CC2=C(CN1)SC=C2)C
• PubChem CID: 10797169

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Aralkylamines Thiophenes Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Aralkylamine - Heteroaromatic compound - Thiophene - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

Propiedades químicas y físicas

• Peso molecular: 167.270 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 167.077 Da
• Monoisotopic Mass: 167.077 Da
• Topological Polar Surface Area: 40.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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