8-Benzyloxy-5-(2-bromoacetyl)-2-hydroxyquinoline - ≥95% , CAS No.100331-89-3

CAS: 100331-89-3 Cat. No.: B178689 Molecular Weight: 372.2 EC Number: 675-817-4

GRADE & PURITY ≥95%

Synonyms

5-(2-bromoacetyl)-8-phenylmethoxy-1H-quinolin-2-one | SY045270 | 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone | 5-Bromoacetyl-8-benzyloxycarbostyril | 8-(Benzyloxy)-5-(bromoacetyl)quinolin-2(1H)-one | SCHEMBL99439 | FT-0630054 | 8-Benzyloxy-5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(2-bromoacetyl)-8-phenylmethoxy-1H-quinolin-2-one | SY045270 | 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone | 5-Bromoacetyl-8-benzyloxycarbostyril | 8-(Benzyloxy)-5-(bromoacetyl)quinolin-2(1H)-one | SCHEMBL99439 | FT-0630054 | 8-Benzyloxy-5-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(=O)CBr)C=CC(=O)N3
• IUPAC Name: 5-(2-bromoacetyl)-8-phenylmethoxy-1H-quinolin-2-one
• InChIKey: RVHSDLUBNZBRMH-UHFFFAOYSA-N
• INCHI: 1S/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)
• Isomeric SMILES: C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(=O)CBr)C=CC(=O)N3
• Molecular Weight: 372.2
• Reaxy-Rn: 11732899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11732899&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 Phenol ethers Aryl alkyl ketones Pyridinones Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Alpha-haloketones Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Phenol ether - Aryl ketone - Aryl alkyl ketone - Pyridinone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Alpha-haloketone - Ketone - Lactam - Azacycle - Ether - Organohalogen compound - Organooxygen compound - Alkyl bromide - Organic nitrogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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

• Molecular Weight: 372.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 371.016 Da
• Monoisotopic Mass: 371.016 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 473.000
• 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