4-Hydroxy-5,7-dimethoxyquinoline-3-carbonitrile - ≥95% , CAS No.331662-65-8

CAS: 331662-65-8 Cat. No.: H1050498 Peso molecular: 230.220

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: COC1=CC2=C(C(=C1)OC)C(=O)C(=CN2)C#N
• IUPAC Name: 5,7-dimethoxy-4-oxo-1H-quinoline-3-carbonitrile
• InChIKey: VULJFGGTQMATOG-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O3/c1-16-8-3-9-11(10(4-8)17-2)12(15)7(5-13)6-14-9/h3-4,6H,1-2H3,(H,14,15)
• Peso molecular: 230.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Anisoles Alkyl aryl ethers Pyridines and derivatives Vinylogous esters Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Anisole - Phenol ether - Alkyl aryl ether - Pyridine - Benzenoid - Vinylogous ester - Vinylogous amide - Heteroaromatic compound - Nitrile - Carbonitrile - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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

Propiedades químicas y físicas

• Peso molecular: 230.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 230.069 Da
• Monoisotopic Mass: 230.069 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 396.000
• 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