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7-Methylisoquinolin-1-ol - 95%, high purity , CAS No.26829-47-0
Basic Description
Synonyms
26829-47-0 | 7-methylisoquinolin-1(2H)-one | 1-Hydroxy-7-methyllisoquinoline | 7-methyl-2H-isoquinolin-1-one | 7-methylisoquinolin-1-ol | 7-methyl-1,2-dihydroisoquinolin-1-one | MFCD12198859 | 1(2H)-Isoquinolinone,7-methyl- | 482627-87-2 | 1(2H)-ISOQUINOLINONE, 7-METHYL- | 7
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
Description
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
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.
Names and Identifiers
IUPAC Name
7-methyl-2H-isoquinolin-1-one
INCHI
InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
InChIKey
ZLTCEYHTNOZGIS-UHFFFAOYSA-N
Smiles
CC1=CC2=C(C=C1)C=CNC2=O
Isomeric SMILES
CC1=CC2=C(C=C1)C=CNC2=O
Molecular Weight
159.2
Reaxy-Rn
1448297
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1448297&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
159.180 g/mol
XLogP3
1.700
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 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
222.000
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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