(4-Oxo-3-{[5-(Trifluoromethyl)-1,3-Benzothiazol-2-Yl]Methyl}-3,4,5,6,7,8-Hexahydro-1-Phthalazinyl)Acetic Acid

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Properties Simple | Detailed

Formula C19H16F3N3O3S
IUPAC Name 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]acetic acid
Molecular Mass 423.409 g·mol−1
Heat of Formation -900.9 ± 16.7 kJ·mol−1
Dipole Moment 8.43 ± 1.08 D
Volume 445.55 Å 3
Surface Area 381.14 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.13 ± eV
Point Group Symmetry C1
Synonyms
  • 1-phthalazineacetic acid, 3,4,5,6,7,8-hexahydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-
  • 2-[4-keto-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]acetic acid
  • 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]ethanoic acid
  • 3,4-dihydro-4-oxo-5,6-cyclohexano-3-((5-(trifluoromethyl)benzothiazol-2-yl)methyl)-1-pyridazineacetic acid
  • dhocf3btpa
CAS Number(s)
  • 140926-49-4
InChIKey VHPPSROXTVQXDZ-UHFFFAOYSA-N
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