1-O-{2-[(2,3-Dimethylphenyl)Amino]Benzoyl}-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C21H23NO8
IUPAC Name (2s,3s,4s,5r,6s)-6-[2-(2,3-dimethylanilino)benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 417.409 g·mol−1
Heat of Formation -1302.4 ± 16.7 kJ·mol−1
Dipole Moment 1.76 ± 1.08 D
Volume 467.53 Å 3
Surface Area 409.43 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[2-[(2,3-dimethylphenyl)amino]benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[(2,3-dimethylphenyl)amino]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[(2,3-dimethylphenyl)amino]phenyl]carbonyloxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[2-[(2,3-dimethylphenyl)amino]phenyl]-oxomethoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • 1-o-(2-(2,3-dimethylphenyl)aminobenzoyl)glucopyranuronic acid
  • beta-d-glucopyranuronic acid, 1-(2-((2,3-dimethylphenyl)amino)benzoate)
  • mefenamic acid 1-o-acylglucuronide
  • mefenamic acid glucuronide
CAS Number(s)
  • 102623-18-7
InChIKey DAHIGOGKMFBIOR-CURYNPBISA-N
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