6,8-Difluoro-4-hydroxyquinoline-3-carboxylic acid - ≥95% , CAS No.228728-19-6

CAS: 228728-19-6 Cat. No.: D1069161 Molecular Weight: 225.15 PubChem CID: 5107860

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C2=C1C(=O)C(=CN2)C(=O)O)F)F
• IUPAC Name: 6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
• InChIKey: SUJKVJSPRDGSJX-UHFFFAOYSA-N
• INCHI: 1S/C10H5F2NO3/c11-4-1-5-8(7(12)2-4)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=C(C=C(C2=C1C(=O)C(=CN2)C(=O)O)F)F
• PubChem CID: 5107860
• Molecular Weight: 225.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Fluoroquinolones Haloquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Aryl fluorides Benzenoids Heteroaromatic compounds Vinylogous amides Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzenoid - Pyridine - Aryl fluoride - Aryl halide - Vinylogous amide - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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: 225.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 225.024 Da
• Monoisotopic Mass: 225.024 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 369.000
• 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