Bretazenil

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Properties Simple | Detailed

Formula C19H20BrN3O3
IUPAC Name tert-butyl (7s)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
Molecular Mass 418.284 g·mol−1
Heat of Formation -301.2 ± 16.7 kJ·mol−1
Dipole Moment 5.88 ± 1.08 D
Volume 427.87 Å 3
Surface Area 353.24 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • 9h-imidazo(1,5-a)pyrrolo(2,1-c)(1,4)benzodiazepine-1-carboxylic acid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (s)-
  • bretazenil (usan)
  • d03155
  • pdsp1_000566
  • pdsp2_000564
  • ro 16-6028
  • ro-16-6028
  • ro-16-6028/000
  • tert-butyl (s)-8-bromo-11,12,13,13a-tetrahydro-9-oxo-9h-imidazo(1,5-a)pyrrolo(2,1-c)(1,4)benzodiazepine-1-carboxylate
CAS Number(s)
  • 84379-13-5
InChIKey LWUDDYHYYNNIQI-ZDUSSCGKSA-N
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Elements H C O Br N