5-Hydroxy-2-[2-(Trimethylammonio)Ethyl]Benzoate

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Properties Simple | Detailed

Formula C12H17NO3
IUPAC Name 3-carboxy-4-[2-(trimethylammonio)ethyl]phenolate
Molecular Mass 223.268 g·mol−1
Heat of Formation -339.6 ± 16.7 kJ·mol−1
Dipole Moment 22.30 ± 1.08 D
Volume 277.59 Å 3
Surface Area 248.65 Å 2
HOMO Energy -6.53 ± 0.55 eV
LUMO Energy 2.19 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-alpha-carboxy-4-hydroxy-n,n,n-trimethylbenzeneethanaminium, hydroxide, inner salt
  • 5-hydroxy-2-(2-trimethylammonioethyl)benzoate
  • 5-hydroxy-2-(2-trimethylazaniumylethyl)benzoate
  • tyrosine betaine
CAS Number(s)
  • 69168-08-7
InChIKey HTCQNXQVACMNDD-UHFFFAOYSA-N
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