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1-chloroisoquinoline-4-carboxylic acid - ≥95%, high purity , CAS No.1260794-26-0
Basic Description
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
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
Pyridinecarboxylic acids 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 2-halopyridine - Aryl halide - Aryl chloride - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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
INCHI
InChI=1S/C10H6ClNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5H,(H,13,14)
InChIKey
VAPWFBQHRVYUDV-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)O
Isomeric SMILES
C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)O
Molecular Weight
207.6131
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
436.8±25.0°C(Predicted)
Molecular Weight
207.610 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
207.009 Da
Monoisotopic Mass
207.009 Da
Topological Polar Surface Area
50.200 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
234.000
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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