N-(2-Bromoethyl)pyridine-2-carboxamide , CAS No.717138-97-1

CAS: 717138-97-1 Cat. No.: N1007963 Peso molecular: 229.070

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=NC(=C1)C(=O)NCCBr
• IUPAC Name: N-(2-bromoethyl)pyridine-2-carboxamide
• InChIKey: SMFVCKFWLXDJNS-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrN2O/c9-4-6-11-8(12)7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H,11,12)
• Peso molecular: 229.070

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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: 229.070 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.99 Da
• Monoisotopic Mass: 227.99 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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