3-Ethynylpyridin-4-amine - ≥95% , CAS No.1239605-12-9

CAS: 1239605-12-9 Cat. No.: E665090 Peso molecular: 118.14 Número EC: 892-699-1 PubChem CID: 55285811

GRADE & PURITY ≥95%

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C#CC1=C(C=CN=C1)N
• IUPAC Name: 3-ethynylpyridin-4-amine
• InChIKey: BKNDBCLJFUKLAQ-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2/c1-2-6-5-9-4-3-7(6)8/h1,3-5H,(H2,8,9)
• Isómeros SMILES: C#CC1=C(C=CN=C1)N
• PubChem CID: 55285811
• Peso molecular: 118.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Aminopyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Acetylides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Heteroaromatic compound - Acetylide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine 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

Propiedades químicas y físicas

• Peso molecular: 118.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.053 Da
• Monoisotopic Mass: 118.053 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 133.000
• 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