3-(4-Bromo-3-Oxo-2,3-Dihydro-1,2-Oxazol-5-Yl)-D-Alanine

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Properties Simple | Detailed

Formula C6H7BrN2O4
IUPAC Name (2r)-2-azaniumyl-3-(4-bromo-3-oxo-isoxazol-5-yl)propanoate
Molecular Mass 251.035 g·mol−1
Heat of Formation -463.6 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 218.16 Å 3
Surface Area 202.83 Å 2
HOMO Energy -9.61 ± 0.55 eV
LUMO Energy 2.21 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-amino-3-(4-bromo-3-keto-isoxazol-5-yl)propionic acid
  • (2r)-2-amino-3-(4-bromo-3-oxo-1,2-oxazol-5-yl)propanoic acid
  • (2r)-2-amino-3-(4-bromo-3-oxo-5-isoxazolyl)propanoic acid
  • (2r)-2-amino-3-(4-bromo-3-oxo-isoxazol-5-yl)propanoic acid
  • 2-amino-3-(3-hydroxy-4-bromoisoxazol-5-yl)propanoic acid
  • 4-bromohomoibotenic acid
  • 5-isozaxolepropanoic acid, alpha-amino-4-bromo-2,3-dihydro-3-oxo-, (r)-
  • alpha-amino-4-bromo-3-hydroxy-5-isoxazolepropionic
  • br-hibc
  • brhibo
  • bromohomoibotenate
CAS Number(s)
  • 121313-14-2
InChIKey JRTOQOAGTSUNHA-UWTATZPHSA-N
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Elements H C O Br N