1-Benzyl-3-carbamoylpyridin-1-ium bromide - ≥95% , CAS No.13076-43-2

CAS: 13076-43-2 Cat. No.: B770815 Peso molecular: 293.16

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: C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N.[Br-]
• InChIKey: JVLSWCJLFBOMJY-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O.BrH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H
• Isómeros SMILES: C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N.[Br-]
• Peso molecular: 293.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Pyridinium derivatives Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Monocyclic benzene moiety - Pyridinium - Benzenoid - Vinylogous amide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic bromide salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 293.160 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 292.021 Da
• Monoisotopic Mass: 292.021 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 236.000
• 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: 2

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