6-Bromo-3,4-dihydro-4-phenyl-carbostyril - ≥97% , CAS No.94025-76-0

CAS: 94025-76-0 Cat. No.: B1353446 Molecular Weight: 302.17 PubChem CID: 46780894

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(C2=C(C=CC(=C2)Br)NC1=O)C3=CC=CC=C3
• IUPAC Name: 6-bromo-4-phenyl-3,4-dihydro-1H-quinolin-2-one
• InChIKey: NGZWCCIWYKYWDL-UHFFFAOYSA-N
• INCHI: 1S/C15H12BrNO/c16-11-6-7-14-13(8-11)12(9-15(18)17-14)10-4-2-1-3-5-10/h1-8,12H,9H2,(H,17,18)
• Isomeric SMILES: C1C(C2=C(C=CC(=C2)Br)NC1=O)C3=CC=CC=C3
• PubChem CID: 46780894
• Molecular Weight: 302.17

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 Hydroquinolines Benzene and substituted derivatives Aryl bromides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen 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: 302.160 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 301.01 Da
• Monoisotopic Mass: 301.01 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 314.000
• 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