2-Amino-5-bromonicotinamide - ≥95% , CAS No.58483-98-0

CAS: 58483-98-0 Cat. No.: A733202 Molecular Weight: 216.04 PubChem CID: 52987938

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC(=C1C(=O)N)N)Br
• IUPAC Name: 2-amino-5-bromopyridine-3-carboxamide
• InChIKey: INMXVJSODXPGDJ-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrN3O/c7-3-1-4(6(9)11)5(8)10-2-3/h1-2H,(H2,8,10)(H2,9,11)
• Isomeric SMILES: C1=C(C=NC(=C1C(=O)N)N)Br
• PubChem CID: 52987938
• Molecular Weight: 216.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Aminopyridines and derivatives Imidolactams Aryl bromides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Aminopyridine - Aryl bromide - Aryl halide - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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

Chemical and Physical Properties

• Molecular Weight: 216.040 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 214.969 Da
• Monoisotopic Mass: 214.969 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 164.000
• 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