N-[(E)-(6-Oxo-2,4-Cyclohexadien-1-Ylidene)Methyl]-β-Alanine

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Properties Simple | Detailed

Formula C10H11NO3
IUPAC Name 3-[[(e)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propanoic acid
Molecular Mass 193.199 g·mol−1
Heat of Formation -393.0 ± 16.7 kJ·mol−1
Dipole Moment 6.50 ± 1.08 D
Volume 229.77 Å 3
Surface Area 230.36 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(6-keto-1-cyclohexa-2,4-dienylidene)methylamino]propionic acid
  • 3-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]propanoic acid
  • 3-[[(e)-(6-keto-1-cyclohexa-2,4-dienylidene)methyl]amino]propionic acid
  • 3-[[(e)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]propanoic acid
  • beta-alanine, n-((2-hydroxyphenyl)methylene)-
  • salicylidene-alanine
  • salicylidene-beta-alanine
CAS Number(s)
  • 34295-85-7
InChIKey CTWMHHYKYFDQAR-BQYQJAHWSA-N
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