6-chloro-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline , CAS No.438486-28-3

CAS: 438486-28-3 Cat. No.: C1291335 Molecular Weight: 311.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C2=CC(=C3C=CC=NC3=C2OCN1CC4=CN=CC=C4)Cl
• IUPAC Name: 6-chloro-3-(pyridin-3-ylmethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
• InChIKey: NDLZODPSOTWAHC-UHFFFAOYSA-N
• INCHI: 1S/C17H14ClN3O/c18-15-7-13-10-21(9-12-3-1-5-19-8-12)11-22-17(13)16-14(15)4-2-6-20-16/h1-8H,9-11H2
• Molecular Weight: 311.8

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: Benzoxazines Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Benzoxazine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 311.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 311.083 Da
• Monoisotopic Mass: 311.083 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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