Azd-0947 , CAS No.172649-40-0

CAS: 172649-40-0 Cat. No.: A1039096 Peso molecular: 318.29 PubChem CID: 9818432

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C(C=C(N2)C(F)(F)F)C3=CC=CC(=C3)C#N)C(=O)C1
• IUPAC Name: 3-[(4S)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]benzonitrile
• InChIKey: RUVMMEREJMHLOS-LBPRGKRZSA-N
• INCHI: 1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2/t12-/m0/s1
• Isómeros SMILES: C1CC2=C([C@@H](C=C(N2)C(F)(F)F)C3=CC=CC(=C3)C#N)C(=O)C1
• PubChem CID: 9818432
• Peso molecular: 318.29

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: Benzonitriles Dihydropyridines Cyclohexenones Vinylogous amides Nitriles Enamines Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Benzonitrile - Dihydropyridine - Cyclohexenone - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Ketone - Secondary aliphatic amine - Enamine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organohalogen compound - Amine - Organic oxide - Alkyl halide - Cyanide - Alkyl fluoride - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - 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: 318.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 318.098 Da
• Monoisotopic Mass: 318.098 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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