2-(2-Formylphenyl)isonicotinic acid - ≥97% , CAS No.566198-44-5

CAS: 566198-44-5 Cat. No.: F931432 Peso molecular: 227.210

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)C=O)C2=NC=CC(=C2)C(=O)O
• IUPAC Name: 2-(2-formylphenyl)pyridine-4-carboxylic acid
• InChIKey: OHDFLVRPNVLYQS-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO3/c15-8-10-3-1-2-4-11(10)12-7-9(13(16)17)5-6-14-12/h1-8H,(H,16,17)
• Peso molecular: 227.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Benzoyl derivatives Benzaldehydes Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzaldehyde - Benzoyl - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 227.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 227.058 Da
• Monoisotopic Mass: 227.058 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 292.000
• 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