5-(2,6-Dichlorophenyl)-2-((2,4-Difluorophenyl)Thio)-6H-Pyrimido(1,6-B)Pyridazin-6-One

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Formula C19H13Cl2F2N3OS
IUPAC Name 5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-3,4-dihydropyrimido[1,6-b]pyridazin-7-ium-1,2,3,4-tetraid-6-one
Molecular Mass 440.294 g·mol−1
Heat of Formation -68.4 ± 16.7 kJ·mol−1
Dipole Moment 6.95 ± 1.08 D
Volume 442.64 Å 3
Surface Area 368.87 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • 5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-pyridazino[6,1-f]pyrimidin-6-one
  • 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6-pyridazino[6,1-f]pyrimidinone
  • 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]pyridazino[6,1-f]pyrimidin-6-one
  • 6h-pyrimido(1,6-b)pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-((2,4-difluorophenyl)thio)-
  • vx-745
CAS Number(s)
  • 209410-46-8
InChIKey VEPKQEUBKLEPRA-UHFFFAOYSA-N
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