3,5-Dihydroxy-4-{[(1-Methyl-3-Pyridiniumyl)Carbonyl]Oxy}Benzoate

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Properties Simple | Detailed

Formula C14H13NO6
IUPAC Name 3,5-dihydroxy-4-(1-methyl-2,6-dihydropyridin-2-ylium-6-ide-3-carbonyl)oxy-benzoic acid
Molecular Mass 291.256 g·mol−1
Heat of Formation -677.9 ± 16.7 kJ·mol−1
Dipole Moment 7.92 ± 1.08 D
Volume 313.8 Å 3
Surface Area 289.36 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy 1.75 ± eV
Point Group Symmetry C1
Synonyms
  • 3,5-dihydroxy-4-(1-methylpyridin-1-ium-3-carbonyl)oxy-benzoate
  • 3,5-dihydroxy-4-(1-methylpyridin-1-ium-3-yl)carbonyloxy-benzoate
  • 3,5-dihydroxy-4-[(1-methyl-3-pyridin-1-iumyl)-oxomethoxy]benzoate
  • 3-((4-carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt
  • alpha-n,n-dimethyl-l-tryptophan
  • precatorine
CAS Number(s)
  • 36675-57-7
InChIKey KIDWQBQBVJXTPW-UHFFFAOYSA-N
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