Trigonelline

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Properties Simple | Detailed

Formula C7H7NO2
IUPAC Name 1-methylpyridin-1-ium-3-carboxylate
Molecular Mass 137.136 g·mol−1
Heat of Formation -91.0 ± 16.7 kJ·mol−1
Dipole Moment 14.80 ± 1.08 D
Volume 161.69 Å 3
Surface Area 166.05 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -2.10 ± eV
Point Group Symmetry C1
Synonyms
  • 1-methyl-3-pyridin-1-iumcarboxylate
  • 1-methylnicotinate
  • 1-methylpyridinio-3-carboxylate
  • 1-methylpyridinium-3-carboxylate
  • 3-carboxy-1-methylpyridinium hydroxide inner salt
  • 3-carboxy-1-methylpyridinium hydroxide, inner salt
  • 535-83-1 (inner salt)
  • 6138-40-5 (hcl)
  • ap-163/40806827
  • betain nicotinate
  • betaine nicotinate
  • caffearin
  • caffearine
  • coffearin
  • coffearine
  • gynesine
  • n-methylnicotinate
  • n-methylnicotinic acid
  • nicotinic acid n-methylbetaine
  • piperidine alkaloid
  • pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8ci)
  • pyridinium, 3-carboxy-1-methyl-, inner salt
  • sdccgmls-0066739.p001
  • trigenelline
  • trigenolline
  • trigonellin
CAS Number(s)
  • 535-83-1
InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N
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