6-Bromo-4-hydroxy-8-methylquinoline-3-carbonitrile - ≥95% , CAS No.67643-41-8

CAS: 67643-41-8 Cat. No.: B1301530 Molecular Weight: 263.09 EC Number: 100-455-6

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: CC1=CC(=CC2=C1NC=C(C2=O)C#N)Br
• IUPAC Name: 6-bromo-8-methyl-4-oxo-1H-quinoline-3-carbonitrile
• InChIKey: OZUKMNIJUXVVKR-UHFFFAOYSA-N
• INCHI: 1S/C11H7BrN2O/c1-6-2-8(12)3-9-10(6)14-5-7(4-13)11(9)15/h2-3,5H,1H3,(H,14,15)
• Molecular Weight: 263.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Haloquinolines Hydroquinolines Pyridines and derivatives Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Dihydroquinolone - Dihydroquinoline - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Cyanide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 263.090 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 261.974 Da
• Monoisotopic Mass: 261.974 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 368.000
• 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