Ethyl 6-hydroxyquinoline-3-carboxylate - ≥95% , CAS No.6972-86-7

CAS: 6972-86-7 Cat. No.: E696795 Summenformel: C12H11NO3 PubChem CID: 247524

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=CN=C2C=CC(=CC2=C1)O
• IUPAC Name: ethyl 6-hydroxyquinoline-3-carboxylate
• InChIKey: PPAXVLCDNYNJJK-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3/c1-2-16-12(15)9-5-8-6-10(14)3-4-11(8)13-7-9/h3-7,14H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=CN=C2C=CC(=CC2=C1)O
• PubChem CID: 247524

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Quinolines and derivatives
• Subclass: Hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinolines
• Alternative Parents: Pyridinecarboxylic acids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 217.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• 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