N-benzyl-2-hydroxyquinoline-4-carboxamide - ≥97% , CAS No.528831-13-2

CAS: 528831-13-2 Cat. No.: N1004789 PubChem CID: 3617222

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CNC(=O)C2=CC(=O)NC3=CC=CC=C32
• IUPAC Name: N-benzyl-2-oxo-1H-quinoline-4-carboxamide
• InChIKey: USLUCLVXNFSRDW-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O2/c20-16-10-14(13-8-4-5-9-15(13)19-16)17(21)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,21)(H,19,20)
• Isómeros SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC(=O)NC3=CC=CC=C32
• CAS alternativo: 528831-13-2
• PubChem CID: 3617222

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Pyridinones Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxamide - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridinone - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.
• 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: 278.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 278.106 Da
• Monoisotopic Mass: 278.106 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 438.000
• 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