1-Chloro-6-Methylisoquinoline-5-Carboxylic Acid - ≥95% , CAS No.1245643-02-0

CAS: 1245643-02-0 Cat. No.: C732860 PubChem CID: 46840037

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(C=C1)C(=NC=C2)Cl)C(=O)O
• IUPAC Name: 1-chloro-6-methylisoquinoline-5-carboxylic acid
• InChIKey: DKAFNWYTPLCECP-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO2/c1-6-2-3-8-7(9(6)11(14)15)4-5-13-10(8)12/h2-5H,1H3,(H,14,15)
• Isomeric SMILES: CC1=C(C2=C(C=C1)C(=NC=C2)Cl)C(=O)O
• Alternate CAS: 1245643-02-0
• PubChem CID: 46840037

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives

• 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: 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 221.640 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.024 Da
• Monoisotopic Mass: 221.024 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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