(2S,3R)-2-Ethyl-4-Hydroxy-3-[(1-Methyl-1H-Imidazol-5-Yl)Methyl]Butanoic Acid

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Formula C11H18N2O3
IUPAC Name (2s,3r)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-3-ium-4-ylium-4-yl)butanoic acid
Molecular Mass 226.272 g·mol−1
Heat of Formation -548.1 ± 16.7 kJ·mol−1
Dipole Moment 5.54 ± 1.08 D
Volume 287.01 Å 3
Surface Area 254.55 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-ethyl-3-(hydroxymethyl)-4-(3-methyl-4-imidazolyl)butanoic acid
  • (2s,3r)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
  • (2s,3r)-2-ethyl-4-hydroxy-3-[(3-methylimidazol-4-yl)methyl]butyric acid
  • 1h-imidazole-5-butanoic acid, alpha-ethyl-beta-(hydroxymethyl)-1-methyl-, (alphas,betar)-
  • 1h-imidazole-5-butanoic acid, alpha-ethyl-beta-(hydroxymethyl)-1-methyl-, (s-(r*,s*))-
  • pilocarpic acid
CAS Number(s)
  • 28406-15-7
InChIKey WJRPDGADPABWOY-WPRPVWTQSA-N
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