4-Bromo-8-methoxy-6-methylquinoline - ≥95% , CAS No.1378260-33-3

CAS: 1378260-33-3 Cat. No.: B1009489 Peso molecular: 252.11 PubChem CID: 97033441

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: CC1=CC2=C(C=CN=C2C(=C1)OC)Br
• IUPAC Name: 4-bromo-8-methoxy-6-methylquinoline
• InChIKey: CEPOUEDXZAXQQG-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO/c1-7-5-8-9(12)3-4-13-11(8)10(6-7)14-2/h3-6H,1-2H3
• Isómeros SMILES: CC1=CC2=C(C=CN=C2C(=C1)OC)Br
• PubChem CID: 97033441
• Peso molecular: 252.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Haloquinolines
• Alternative Parents: Anisoles Alkyl aryl ethers Pyridines and derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.
• 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: 252.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 250.995 Da
• Monoisotopic Mass: 250.995 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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