Pregabalin

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Properties Simple | Detailed

Formula C8H17NO2
IUPAC Name (3s)-3-(aminomethyl)-5-methyl-hexanoic acid
Molecular Mass 159.226 g·mol−1
Heat of Formation -510.2 ± 16.7 kJ·mol−1
Dipole Moment 3.86 ± 1.08 D
Volume 218.19 Å 3
Surface Area 204.91 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy 0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-(aminomethyl)-5-methyl-hexanoic acid
  • (3s)-3-(aminomethyl)-5-methylhexanoic acid
  • (r-)-3-isobutyl gaba
  • 3-isobutyl gaba
  • d02716
  • hexanoic acid, 3-(aminomethyl)-5-methyl-, (s)-
  • pd 144723
  • pregabalin (usan)
CAS Number(s)
  • 148553-50-8
InChIKey AYXYPKUFHZROOJ-ZETCQYMHSA-N
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