(2S,5R,6R)-6-Bromo-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Formula C8H10BrNO3S
IUPAC Name (2s,5r,6r)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 280.139 g·mol−1
Heat of Formation -413.4 ± 16.7 kJ·mol−1
Dipole Moment 3.30 ± 1.08 D
Volume 255.82 Å 3
Surface Area 225.11 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • (2s,5r,6r)-6-bromo-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 6-bromopenicillanic acid
  • brobactam
  • brobactamum [latin]
CAS Number(s)
  • 26631-90-3
InChIKey DAVPSCAAXXVSFU-ALEPSDHESA-N
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Elements C H O N S Br