ST50261711 , CAS No.297157-87-0

CAS: 297157-87-0 Cat. No.: S1292666 Peso molecular: 442.3 Número EC: 687-076-4 PubChem CID: 2891534

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: COC1=CC(=CC(=C1OC)OC)C2CC(=O)NC3=C2C=C(C4=CC=CC=C43)Br
• IUPAC Name: 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
• InChIKey: KPOXOTVERMGJQS-UHFFFAOYSA-N
• INCHI: 1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25)
• Isómeros SMILES: COC1=CC(=CC(=C1OC)OC)C2CC(=O)NC3=C2C=C(C4=CC=CC=C43)Br
• WGK Alemania: 3
• PubChem CID: 2891534
• Peso molecular: 442.3

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: Hydroquinolones Naphthalenes Hydroquinolines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aryl bromides Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Naphthalene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen 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: 442.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 441.058 Da
• Monoisotopic Mass: 441.058 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 547.000
• 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