4-Chloro-6-methoxy-7-(3-morpholinopropoxy)quinoline-3-carbonitrile - ≥95% , CAS No.214487-30-6

CAS: 214487-30-6 Cat. No.: C998410 Molecular Weight: 361.8 PubChem CID: 22466601

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(C=N2)C#N)Cl)OCCCN3CCOCC3
• IUPAC Name: 4-chloro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
• InChIKey: PKRCOKRBEJMDCG-UHFFFAOYSA-N
• INCHI: 1S/C18H20ClN3O3/c1-23-16-9-14-15(21-12-13(11-20)18(14)19)10-17(16)25-6-2-3-22-4-7-24-8-5-22/h9-10,12H,2-8H2,1H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)Cl)OCCCN3CCOCC3
• PubChem CID: 22466601
• Molecular Weight: 361.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Anisoles Alkyl aryl ethers Pyridines and derivatives Morpholines Aryl chlorides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Amine - Organic nitrogen compound - Cyanide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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: 361.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 361.119 Da
• Monoisotopic Mass: 361.119 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• 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