3-(3,4-Dioxo-1,5-Cyclohexadien-1-Yl)-L-Alanine

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Properties Simple | Detailed

Formula C9H9NO4
IUPAC Name (2s)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Molecular Mass 195.172 g·mol−1
Heat of Formation -497.6 ± 16.7 kJ·mol−1
Dipole Moment 5.30 ± 1.08 D
Volume 225.51 Å 3
Surface Area 209.71 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy -1.94 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-3-(3,4-diketo-1-cyclohexa-1,5-dienyl)propionic acid
  • (2s)-2-amino-3-(3,4-dioxo-1-cyclohexa-1,5-dienyl)propanoic acid
  • (s)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate
  • 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-l-alanine
CAS Number(s)
  • 4430-97-1
InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N
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