2,4-Dihydroxy-3-formylquinoline - ≥95% , CAS No.529-89-5

CAS: 529-89-5 Cat. No.: D1346975 PubChem CID: 135408807

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C(=O)N2)C=O)O
• IUPAC Name: 4-hydroxy-2-oxo-1H-quinoline-3-carbaldehyde
• InChIKey: APVGWZCNIAHMDT-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO3/c12-5-7-9(13)6-3-1-2-4-8(6)11-10(7)14/h1-5H,(H2,11,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(C(=O)N2)C=O)O
• Alternate CAS: 529-89-5
• PubChem CID: 135408807
• NSC Number: 16027

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinolines
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridine carboxaldehydes Pyridinones Hydroxypyridines Aryl-aldehydes Benzenoids Vinylogous amides Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinoline - Dihydroquinolone - Dihydroquinoline - 3-pyridine carboxaldehyde - Hydroxypyridine - Aryl-aldehyde - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyquinolines. These are compounds containing a quinoline moiety bearing a hydroxyl 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: 189.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 189.043 Da
• Monoisotopic Mass: 189.043 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 308.000
• 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