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3-(Chloromethyl)isoquinoline hydrochloride - 97%, high purity , CAS No.76884-33-8
Basic Description
Synonyms
3-(Chloromethyl)isoquinoline hydrochloride | 76884-33-8 | 3-(chloromethyl)isoquinoline;hydrochloride | 3-chloromethylisoquinoline hydrochloride | 3-(Chloromethyl)isoquinolinehydrochloride | SCHEMBL9253127 | DTXSID40512117 | YETGNODBVXTTEB-UHFFFAOYSA-N | BDA88433 | AKOS0160
Specifications & Purity
≥97%
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
Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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
IUPAC Name
3-(chloromethyl)isoquinoline;hydrochloride
INCHI
InChI=1S/C10H8ClN.ClH/c11-6-10-5-8-3-1-2-4-9(8)7-12-10;/h1-5,7H,6H2;1H
InChIKey
YETGNODBVXTTEB-UHFFFAOYSA-N
Smiles
C1=CC=C2C=NC(=CC2=C1)CCl.Cl
Isomeric SMILES
C1=CC=C2C=NC(=CC2=C1)CCl.Cl
PubChem CID
12874871
Molecular Weight
214.09
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
214.090 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
213.011 Da
Monoisotopic Mass
213.011 Da
Topological Polar Surface Area
12.900 Ų
Heavy Atom Count
13
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
2
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