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1-(8-hydroxyquinolin-5-yl)ethan-1-one - 97%, high purity , CAS No.2598-31-4
Basic Description
Synonyms
1-(8-hydroxyquinolin-5-yl)ethanone | 2598-31-4 (free base) | Quinacetol | ARRY 142886 | FT-0674263 | Quinacetol free base | A853360 | Ethanone, 1-(8-hydroxy-5-quinolinyl)- | Aminooxyacetic acid hemichloride | MFCD00274090 | P10073 | MFCD00086061 | NSC 684
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Hydroxyquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Hydroxyquinolines
Alternative Parents
8-hydroxyquinolines Acetophenones Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Hydroxyquinoline - 8-hydroxyquinoline - Acetophenone - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-(8-hydroxyquinolin-5-yl)ethanone
INCHI
InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3
InChIKey
HZTCLDNADGMACV-UHFFFAOYSA-N
Smiles
CC(=O)C1=C2C=CC=NC2=C(C=C1)O
Isomeric SMILES
CC(=O)C1=C2C=CC=NC2=C(C=C1)O
Molecular Weight
187.1947
Reaxy-Rn
135793
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135793&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
187.190 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
187.063 Da
Monoisotopic Mass
187.063 Da
Topological Polar Surface Area
50.200 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
229.000
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
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