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7-Methoxyisoquinoline - 96%, high purity , CAS No.39989-39-4
Basic Description
Synonyms
7-Methoxyisoquinoline | 39989-39-4 | 7-Methoxy-isoquinoline | MFCD09030747 | Isoquinoline, 7-methoxy- | 7-Isoquinolinyl methyl ether | SCHEMBL127857 | 7-Isoquinolinyl methyl ether # | AMY1787 | DTXSID30344085 | 7-methoxyisoquinoline, AldrichCPR | BCP16502 | AKOS006229955 | PS-6083
Specifications & Purity
≥96%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isoquinolines and derivatives
Alternative Parents
Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoquinoline - Anisole - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]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.
Names and Identifiers
Pubchem Sid
504759427
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759427
IUPAC Name
7-methoxyisoquinoline
INCHI
InChI=1S/C10H9NO/c1-12-10-3-2-8-4-5-11-7-9(8)6-10/h2-7H,1H3
InChIKey
PNNUXNXZDJVGSB-UHFFFAOYSA-N
Smiles
COC1=CC2=C(C=C1)C=CN=C2
Isomeric SMILES
COC1=CC2=C(C=C1)C=CN=C2
Molecular Weight
159.2
Reaxy-Rn
115245
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115245&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
159.180 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
159.068 Da
Monoisotopic Mass
159.068 Da
Topological Polar Surface Area
22.100 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
149.000
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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C2504046