1,3-Dichloro-6,7-dimethoxyisoquinoline - ≥95% , CAS No.24623-42-5

CAS: 24623-42-5 Cat. No.: D1340571 Molecular Weight: 258.1 EC Number: 808-613-2 PubChem CID: 53400913

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C=C(N=C2Cl)Cl)OC
• IUPAC Name: 1,3-dichloro-6,7-dimethoxyisoquinoline
• InChIKey: PDJTYACMQQZNHN-UHFFFAOYSA-N
• INCHI: 1S/C11H9Cl2NO2/c1-15-8-3-6-4-10(12)14-11(13)7(6)5-9(8)16-2/h3-5H,1-2H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)C=C(N=C2Cl)Cl)OC
• PubChem CID: 53400913
• Molecular Weight: 258.1

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: Polyhalopyridines Anisoles Alkyl aryl ethers 2-halopyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Anisole - Phenol ether - Polyhalopyridine - Alkyl aryl ether - 2-halopyridine - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - 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: 258.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 257.001 Da
• Monoisotopic Mass: 257.001 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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