5-Bromo-1-chloro-8-fluoroisoquinoline - ≥95% , CAS No.1501083-37-9

CAS: 1501083-37-9 Cat. No.: B1263340 Peso molecular: 260.49 PubChem CID: 82571491

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C2C=CN=C(C2=C1F)Cl)Br
• IUPAC Name: 5-bromo-1-chloro-8-fluoroisoquinoline
• InChIKey: WWUXGJPQCBYYDG-UHFFFAOYSA-N
• INCHI: 1S/C9H4BrClFN/c10-6-1-2-7(12)8-5(6)3-4-13-9(8)11/h1-4H
• Isómeros SMILES: C1=CC(=C2C=CN=C(C2=C1F)Cl)Br
• PubChem CID: 82571491
• Peso molecular: 260.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: 2-halopyridines Benzenoids Aryl fluorides Aryl chlorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - 2-halopyridine - Aryl bromide - Aryl chloride - Aryl fluoride - Benzenoid - Pyridine - Aryl halide - Heteroaromatic compound - Azacycle - Organobromide - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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: 260.490 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 258.92 Da
• Monoisotopic Mass: 258.92 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 192.000
• 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