Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	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
Descripción	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
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

Estructura 3D

Objetivos asociados (humanos)

COMT Tclin Catechol O-methyltransferase (404 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	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 Å²
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CC(=O)C1=C2C=CC=NC2=C(C=C1)O
IUPAC Name	1-(8-hydroxyquinolin-5-yl)ethanone
InChIKey	HZTCLDNADGMACV-UHFFFAOYSA-N
INCHI	1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3
Isómeros SMILES	CC(=O)C1=C2C=CC=NC2=C(C=C1)O
Peso molecular	187.1947
Reaxy-Rn	135793
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135793&ln=

1-(8-hydroxyquinolin-5-yl)ethan-1-one - ≥97% , CAS No.2598-31-4

Specifications