(3-Chloropyrazin-2-yl)(2-phenylquinolin-7-yl)methanamine - ≥96% , CAS No.867162-37-6

CAS: 867162-37-6 Cat. No.: C1259167 PubChem CID: 51051365

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C4=NC=CN=C4Cl)N)C=C2
• IUPAC Name: (3-chloropyrazin-2-yl)-(2-phenylquinolin-7-yl)methanamine
• InChIKey: VVBJXQJIAVQARJ-UHFFFAOYSA-N
• INCHI: 1S/C20H15ClN4/c21-20-19(23-10-11-24-20)18(22)15-7-6-14-8-9-16(25-17(14)12-15)13-4-2-1-3-5-13/h1-12,18H,22H2
• Isómeros SMILES: C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C4=NC=CN=C4Cl)N)C=C2
• PubChem CID: 51051365

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Aralkylamines Pyrazines Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 2-phenylpyridine - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazine - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Primary aliphatic amine - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 346.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 346.099 Da
• Monoisotopic Mass: 346.099 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1