3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid - ≥95% , CAS No.885588-03-4

CAS: 885588-03-4 Cat. No.: A734384 Molecular Weight: 358.11 PubChem CID: 59026791

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)O
• IUPAC Name: 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylic acid
• InChIKey: LKJJUICFLVYDJQ-UHFFFAOYSA-N
• INCHI: 1S/C12H8FIN2O2/c13-9-5-7(14)1-2-10(9)16-11-6-15-4-3-8(11)12(17)18/h1-6,16H,(H,17,18)
• Isomeric SMILES: C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)O
• PubChem CID: 59026791
• Molecular Weight: 358.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aniline and substituted anilines Aminopyridines and derivatives Iodobenzenes Fluorobenzenes Aryl fluorides Aryl iodides Vinylogous amides Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organoiodides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aniline or substituted anilines - Aminopyridine - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Organoiodide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

Chemical and Physical Properties

• Molecular Weight: 358.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 357.961 Da
• Monoisotopic Mass: 357.961 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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