4-(6-Aminopyridin-3-YL)-2-fluorobenzoic acid - ≥95% , CAS No.1258615-86-9

CAS: 1258615-86-9 Cat. No.: A995483 Peso molecular: 232.21 PubChem CID: 56777473

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C2=CN=C(C=C2)N)F)C(=O)O
• IUPAC Name: 4-(6-aminopyridin-3-yl)-2-fluorobenzoic acid
• InChIKey: WNRBJGHVSBEMQR-UHFFFAOYSA-N
• INCHI: 1S/C12H9FN2O2/c13-10-5-7(1-3-9(10)12(16)17)8-2-4-11(14)15-6-8/h1-6H,(H2,14,15)(H,16,17)
• Isómeros SMILES: C1=CC(=C(C=C1C2=CN=C(C=C2)N)F)C(=O)O
• PubChem CID: 56777473
• Peso molecular: 232.21

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: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Aminopyridines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Vinylogous halides Heteroaromatic compounds Amino acids Azacyclic compounds Primary amines Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aminopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Vinylogous halide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organooxygen compound - Organohalogen compound - Organofluoride - 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: 232.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 232.065 Da
• Monoisotopic Mass: 232.065 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 288.000
• 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