3-hydroxyquinolin-2(1H)-one - ≥98% , CAS No.26386-86-7

CAS: 26386-86-7 Cat. No.: H1071163 Molecular Weight: 161.16 EC Number: 849-708-9 PubChem CID: 818159

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)N2)O
• IUPAC Name: 3-hydroxy-1H-quinolin-2-one
• InChIKey: BERPCVULMUPOER-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5,11H,(H,10,12)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C(=O)N2)O
• PubChem CID: 818159
• Molecular Weight: 161.16

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: Hydroxyquinolones
• Alternative Parents: Hydroxyquinolines Hydroquinolones Hydroquinolines Pyridinones Hydroxypyridines Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinolone - Dihydroquinolone - Hydroxyquinoline - Dihydroquinoline - Pyridinone - Hydroxypyridine - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
• 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: 161.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 235.000
• 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