3-Acetyl-4-hydroxyquinolin-2(1H)-one - ≥95% , CAS No.26138-64-7

CAS: 26138-64-7 Cat. No.: A192385 Molecular Weight: 203.19

GRADE & PURITY ≥95%

Synonyms

3-acetyl-4-hydroxyquinolin-2(1H)-one|26138-64-7|3-Acetyl-4-hydroxy-2-quinolone|3-acetyl-4-hydroxy-1H-quinolin-2-one|3-acetyl-2,4-dihydroxyquinoline|2(1H)-Quinolinone, 3-acetyl-4-hydroxy-|3-Acetyl-4-hydroxy-2(1H)-quinolinone|EINECS 247-476-8|3-acetyl-2-hyd

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-acetyl-4-hydroxyquinolin-2(1H)-one | 26138-64-7 | 3-Acetyl-4-hydroxy-2-quinolone | 3-acetyl-4-hydroxy-1H-quinolin-2-one | 3-acetyl-2, 4-dihydroxyquinoline | 2(1H)-Quinolinone, 3-acetyl-4-hydroxy- | 3-Acetyl-4-hydroxy-2(1H)-quinolinone | EINECS 247-476-8 | 3-acetyl-2-hyd

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C2=CC=CC=C2NC1=O)O
• IUPAC Name: 3-acetyl-4-hydroxy-1H-quinolin-2-one
• InChIKey: UTOJPZBVJLHYGO-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H2,12,14,15)
• Isomeric SMILES: CC(=O)C1=C(C2=CC=CC=C2NC1=O)O
• Molecular Weight: 203.19
• Reaxy-Rn: 1620485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1620485&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinolines
• Alternative Parents: Quinolones and derivatives Aryl alkyl ketones Hydroxypyridines Benzenoids Vinylogous acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroxyquinoline - Hydroxyquinoline - Quinolone - Aryl ketone - Aryl alkyl ketone - Hydroxypyridine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyquinolines. These are compounds containing a quinoline moiety bearing a hydroxyl 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: 203.190 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 346.000
• 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