6-Bromo-2,3-dihydroquinolin-4(1H)-one - ≥95% , CAS No.76228-06-3

CAS: 76228-06-3 Cat. No.: B186468 Molecular Weight: 226.07 EC Number: 867-558-2

GRADE & PURITY ≥95%

Synonyms

FS-2817 | SY107822 | 4(1H)-QUINOLINONE, 6-BROMO-2,3-DIHYDRO- | AB06523 | SR-01000389551-1 | AMY38399 | 6-bromo-1,2,3,4-tetrahydroquinolin-4-one | SR-01000389551 | 6-bromo-4-oxo-1,2,3,4-tetrahydroquinoline | MFCD00600620 | Z1269182177 | A847211 | DTXSID503

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FS-2817 | SY107822 | 4(1H)-QUINOLINONE, 6-BROMO-2, 3-DIHYDRO- | AB06523 | SR-01000389551-1 | AMY38399 | 6-bromo-1, 2, 3, 4-tetrahydroquinolin-4-one | SR-01000389551 | 6-bromo-4-oxo-1, 2, 3, 4-tetrahydroquinoline | MFCD00600620 | Z1269182177 | A847211 | DTXSID503

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC2=C(C1=O)C=C(C=C2)Br
• IUPAC Name: 6-bromo-2,3-dihydro-1H-quinolin-4-one
• InChIKey: WAFBCQPOMZIGTJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
• Isomeric SMILES: C1CNC2=C(C1=O)C=C(C=C2)Br
• Molecular Weight: 226.07
• Reaxy-Rn: 125184
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=125184&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Aryl alkyl ketones Secondary alkylarylamines Benzenoids Aryl bromides Vinylogous amides Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Aryl ketone - Aryl alkyl ketone - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Benzenoid - Vinylogous amide - Ketone - Azacycle - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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: 226.070 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 224.979 Da
• Monoisotopic Mass: 224.979 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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