Name: 6-Methyl-3-hydroxyisoquinoline - ≥96% , CAS No.51463-11-7
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Isoquinolines and derivatives
Subclass	Isoquinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolones and derivatives
Alternative Parents	Pyridinones Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinolone - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
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

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	159.180 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	159.068 Da
Monoisotopic Mass	159.068 Da
Topological Polar Surface Area	29.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	356.000
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	CC1=CC2=CC(=O)NC=C2C=C1
IUPAC Name	6-methyl-2H-isoquinolin-3-one
InChIKey	PHCMNLKEJZUTIQ-UHFFFAOYSA-N
INCHI	1S/C10H9NO/c1-7-2-3-8-6-11-10(12)5-9(8)4-7/h2-6H,1H3,(H,11,12)
Isómeros SMILES	CC1=CC2=CC(=O)NC=C2C=C1
Peso molecular	159.2
Reaxy-Rn	1447950
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1447950&ln=

6-Methyl-3-hydroxyisoquinoline - ≥96% , CAS No.51463-11-7

Specifications