5-Chloro-7-Iodo-8-Quinolinyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C15H13ClINO7
IUPAC Name (2s,3s,4s,5r,6s)-6-(5-chloro-7-iodo-quinolin-1-ium-4a-id-8-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 481.624 g·mol−1
Heat of Formation -949.3 ± 16.7 kJ·mol−1
Dipole Moment 3.93 ± 1.08 D
Volume 408.81 Å 3
Surface Area 341.68 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-(5-chloro-7-iodo-quinolin-8-yl)oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-(5-chloro-7-iodoquinolin-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(5-chloro-7-iodo-8-quinolyl)oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(5-chloro-7-iodo-8-quinolyl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 5-chloro-7-iodo-8-quinolinyl
  • clioquinol glucuronide
CAS Number(s)
  • 34296-97-4
InChIKey ZXPACOCAPRBPFP-BPJKLTAVSA-N
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