ST50261711 , CAS No.297157-87-0

CAS: 297157-87-0 Cat. No.: S1292666 Molecular Weight: 442.3 EC Number: 687-076-4 PubChem CID: 2891534

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C2CC(=O)NC3=C2C=C(C4=CC=CC=C43)Br
• WGK Germany: 3
• PubChem CID: 2891534
• Molecular Weight: 442.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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