6-Methyl-8,9-Didehydroergoline-8-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H17N2O2+
IUPAC Name (6ar,7r,10ar)-7-methyl-6a,7,8,10a-tetrahydro-6h-indolo[4,3-fg]quinoline-4,7-diium-9-carboxylate
Molecular Mass 269.318 g·mol−1
Heat of Formation 50.9 ± 16.7 kJ·mol−1
Dipole Moment 19.21 ± 1.08 D
Volume 312.65 Å 3
Surface Area 276.69 Å 2
HOMO Energy -8.21 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • 6-methyl-delta 8,9-ergoline-8-carboxylic acid
  • 6-methyl-ergol-8,9-ene-8-carboxylic acid
  • ergoline-8-carboxylic acid, 8,9-didehydro-6-methyl-
  • paspalic acid
CAS Number(s)
  • 13980-89-7
  • 5516-88-1
  • 5539-08-2
InChIKey RJNCJTROKRDRBW-TZMCWYRMSA-N
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