(S)-3-(1-Azidoethyl)-2-chloro-8-fluoroquinoline , CAS No.1065481-28-8

CAS: 1065481-28-8 Cat. No.: S1017705 Molecular Weight: 250.66 PubChem CID: 57707801

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C1=C(N=C2C(=C1)C=CC=C2F)Cl)N=[N+]=[N-]
• IUPAC Name: 3-[(1S)-1-azidoethyl]-2-chloro-8-fluoroquinoline
• InChIKey: JVRCJICHOXCHEV-LURJTMIESA-N
• INCHI: 1S/C11H8ClFN4/c1-6(16-17-14)8-5-7-3-2-4-9(13)10(7)15-11(8)12/h2-6H,1H3/t6-/m0/s1
• Isomeric SMILES: C[C@@H](C1=C(N=C2C(=C1)C=CC=C2F)Cl)N=[N+]=[N-]
• PubChem CID: 57707801
• Molecular Weight: 250.66

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: 2-halopyridines Benzenoids Aryl fluorides Aryl chlorides Heteroaromatic compounds Azo imides Azo compounds Azacyclic compounds Organofluorides Organochlorides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - 2-halopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azo compound - Azo imide - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic cation - 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: 250.660 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.042 Da
• Monoisotopic Mass: 250.042 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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