Cas no 110443-51-1 (6-Quinolinecarboxylic acid, ethyl ester, 1-oxide)

6-Quinolinecarboxylic acid, ethyl ester, 1-oxide structure
110443-51-1 structure
Product Name:6-Quinolinecarboxylic acid, ethyl ester, 1-oxide
CAS No:110443-51-1
MF:C12H11NO3
MW:217.220643281937
CID:1193563
PubChem ID:66978164
Update Time:2025-04-20

6-Quinolinecarboxylic acid, ethyl ester, 1-oxide Chemical and Physical Properties

Names and Identifiers

    • 6-Quinolinecarboxylic acid, ethyl ester, 1-oxide
    • ethyl 1-oxidoquinolin-1-ium-6-carboxylate
    • DB-207810
    • ZWJSAXUONDRCOV-UHFFFAOYSA-N
    • Ethyl 1-oxo-1lambda~5~-quinoline-6-carboxylate
    • 6-(ethoxycarbonyl)quinoline 1-oxide
    • SCHEMBL1285549
    • 110443-51-1
    • DTXSID40736139
    • Inchi: 1S/C12H11NO3/c1-2-16-12(14)10-5-6-11-9(8-10)4-3-7-13(11)15/h3-8H,2H2,1H3
    • InChI Key: ZWJSAXUONDRCOV-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C=CC2C(=CC=C[N+]=2[O-])C=1)=O

Computed Properties

  • Exact Mass: 217.07393
  • Monoisotopic Mass: 217.07389321g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 257
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 51.8?2

Experimental Properties

  • PSA: 53.24

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