1-Chloro-4-hydroxyisoquinoline-3-carboxylic acid - ≥95% , CAS No.223388-21-4

CAS: 223388-21-4 Cat. No.: C1052403 Molecular Weight: 223.610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N=C2Cl)C(=O)O)O
• IUPAC Name: 1-chloro-4-hydroxyisoquinoline-3-carboxylic acid
• InChIKey: OBWMAIKNSCFJKC-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClNO3/c11-9-6-4-2-1-3-5(6)8(13)7(12-9)10(14)15/h1-4,13H,(H,14,15)
• Molecular Weight: 223.610

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: Pyridinecarboxylic acids Hydroxypyridines 2-halopyridines Benzenoids Aryl chlorides Vinylogous acids Heteroaromatic compounds Carboxylic acids Azacyclic 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 - Hydroxypyridine - Aryl halide - Benzenoid - Pyridine - Aryl chloride - Heteroaromatic compound - Vinylogous acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organooxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 223.610 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 223.004 Da
• Monoisotopic Mass: 223.004 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 261.000
• 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