n-Methyl-1-(thieno[2,3-b]pyridin-2-yl)methanamine - ≥95% , CAS No.868755-42-4

CAS: 868755-42-4 Cat. No.: N1065648 Peso molecular: 178.26 PubChem CID: 7537465

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CNCC1=CC2=C(S1)N=CC=C2
• IUPAC Name: N-methyl-1-thieno[2,3-b]pyridin-2-ylmethanamine
• InChIKey: KHFQWFNNJCRAEH-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2S/c1-10-6-8-5-7-3-2-4-11-9(7)12-8/h2-5,10H,6H2,1H3
• Isómeros SMILES: CNCC1=CC2=C(S1)N=CC=C2
• PubChem CID: 7537465
• Peso molecular: 178.26

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: 2,3,5-trisubstituted thiophenes Aralkylamines Pyridines and derivatives Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - 2,3,5-trisubstituted thiophene - Aralkylamine - Pyridine - 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: 178.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.056 Da
• Monoisotopic Mass: 178.056 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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