2-(3-Acetoxy-2-{[(3-Acetoxy-2-Pyridinyl)Carbonyl](Acetyl)Amino}Phenyl)-1,3-Benzoxazole-4-Carboxylic Acid

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Formula C26H19N3O9
IUPAC Name 2-[2-[acetyl-(3-hydroxypyridine-2-carbonyl)amino]-3-formyloxy-phenyl]-6h-1,3-benzoxazol-3-ium-4-carboxylate hydrate
Molecular Mass 517.444 g·mol−1
Heat of Formation -1108.2 ± 16.7 kJ·mol−1
Dipole Moment 2.48 ± 1.08 D
Volume 568.2 Å 3
Surface Area 414.1 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-[acetyl-(3-acetyloxypyridine-2-carbonyl)amino]-3-acetyloxyphenyl]-1,3-benzoxazole-4-carboxylic acid
  • 2-[3-acetoxy-2-[[(3-acetoxy-2-pyridyl)-oxomethyl]-acetylamino]phenyl]-1,3-benzoxazole-4-carboxylic acid
  • 2-[3-acetyloxy-2-[(3-acetyloxypyridin-2-yl)carbonyl-ethanoyl-amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
  • 4-benzoxazolecarboxylic acid, 2-(2-(acetyl((3-(acetyloxy)-2-pyridinyl)carbonyl)amino)-3-(acetyloxy)phenyl)-, (1'alpha)-
  • tetraacetyl a 33853
  • tetraacetyl a-33853
CAS Number(s)
  • 80161-47-3
InChIKey PXKYRQQHPXUQGY-UHFFFAOYSA-N
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