3-(4-Bromo-2-Fluorobenzyl)-4-Oxo-3H-Phthalazin-1-Ylacetic Acid

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Properties Simple | Detailed

Formula C17H12BrFN2O3
IUPAC Name 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-4-oxo-phthalazin-1-yl]acetic acid
Molecular Mass 391.191 g·mol−1
Heat of Formation -404.6 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 382.61 Å 3
Surface Area 328.36 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • 1-phthalazineacetic acid, 3-((4-bromo-2-fluorophenyl)methyl)-3,4-dihydro-4-oxo-
  • 2-[3-(4-bromo-2-fluoro-benzyl)-4-keto-phthalazin-1-yl]acetic acid
  • 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-4-oxo-phthalazin-1-yl]ethanoic acid
  • 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-1-phthalazinyl]acetic acid
  • 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
  • 3-(4-bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid
  • bio1_000383
  • bio1_000872
  • bio1_001361
  • d03806
  • ici 128,436
  • ici-128436
  • mk-538
  • ponalrestat
  • ponalrestat (usan)
  • ponalrestatum [latin]
  • prodiax
  • tocris-0847
CAS Number(s)
  • 72702-95-5
InChIKey LKBFFDOJUKLQNY-UHFFFAOYSA-N
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Elements C F H O N Br