6-Bromo-3,4-dihydro-2(1H)-quinolinone - ≥97% , CAS No.3279-90-1

CAS: 3279-90-1 Cat. No.: B176141 Molecular Weight: 226.073 EC Number: 676-036-1

GRADE & PURITY ≥97%

Synonyms

6-Bromo-1,2,3,4-tetrahydro-2-quinolinone | MQWZSSIUHXNNTM-UHFFFAOYSA-N | NG-0703 | 6-Bromo-2-oxo-1,2,3,4-tetrahydroquinoline | J-518360 | SB40598 | 6-bromo-1,2,3,4-tetrahydroquinol-2-one | 2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyrida

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Bromo-1, 2, 3, 4-tetrahydro-2-quinolinone | MQWZSSIUHXNNTM-UHFFFAOYSA-N | NG-0703 | 6-Bromo-2-oxo-1, 2, 3, 4-tetrahydroquinoline | J-518360 | SB40598 | 6-bromo-1, 2, 3, 4-tetrahydroquinol-2-one | 2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1, 5-b]pyrida

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198645
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198645
• Canonical Smiles: C1CC(=O)NC2=C1C=C(C=C2)Br
• IUPAC Name: 6-bromo-3,4-dihydro-1H-quinolin-2-one
• InChIKey: MQWZSSIUHXNNTM-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
• Isomeric SMILES: C1CC(=O)NC2=C1C=C(C=C2)Br
• Molecular Weight: 226.073
• Reaxy-Rn: 136092
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=136092&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 Benzenoids Aryl bromides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Aryl bromide - Aryl halide - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organobromide - Organonitrogen compound - 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

• Melt Point(°C): 170-172°C
• Molecular Weight: 226.070 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• 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