2-(1,4-Diazepan-1-yl)pyridine-3-carboxamide - ≥98% , CAS No.954563-82-7

CAS: 954563-82-7 Cat. No.: D947888 Peso molecular: 220.270

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CNCCN(C1)C2=C(C=CC=N2)C(=O)N
• IUPAC Name: 2-(1,4-diazepan-1-yl)pyridine-3-carboxamide
• InChIKey: YQMIQSUMYBZKFY-UHFFFAOYSA-N
• INCHI: 1S/C11H16N4O/c12-10(16)9-3-1-5-14-11(9)15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-8H2,(H2,12,16)
• Peso molecular: 220.270

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: Polyhalopyridines Dialkylarylamines Aminopyridines and derivatives 2-halopyridines 1,4-diazepanes Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxylic acid amides Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Diazepane - Aminopyridine - 1,4-diazepane - Imidolactam - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - 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: 220.270 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.132 Da
• Monoisotopic Mass: 220.132 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• 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