5-Bromo-2-(dimethylamino)nicotinonitrile - ≥95% , CAS No.1346537-10-7

CAS: 1346537-10-7 Cat. No.: B1324363 Peso molecular: 226.07 PubChem CID: 71303664

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=C(C=C(C=N1)Br)C#N
• IUPAC Name: 5-bromo-2-(dimethylamino)pyridine-3-carbonitrile
• InChIKey: QLFQVUVFUBVXGW-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrN3/c1-12(2)8-6(4-10)3-7(9)5-11-8/h3,5H,1-2H3
• Isómeros SMILES: CN(C)C1=C(C=C(C=N1)Br)C#N
• PubChem CID: 71303664
• Peso molecular: 226.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives Imidolactams Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Dialkylarylamine - Aminopyridine - Aryl bromide - Aryl halide - Imidolactam - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Cyanide - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
• 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: 226.070 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.99 Da
• Monoisotopic Mass: 224.99 Da
• Topological Polar Surface Area: 39.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• 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