(4Ar,8Ar)-2-{4-[4-(1,2-Benzothiazol-3-Yl)-1-Piperazinyl]Butyl}-4A,5,6,7,8,8A-Hexahydro-1(2H)-Phthalazinone

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Formula C23H31N5OS
IUPAC Name (4ar,8ar)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
Molecular Mass 425.590 g·mol−1
Heat of Formation 125.7 ± 16.7 kJ·mol−1
Dipole Moment 4.80 ± 1.08 D
Volume 521.57 Å 3
Surface Area 428.74 Å 2
HOMO Energy -8.26 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (4ar,8ar)-2-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
  • (4ar,8ar)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
  • 1(2h)-phthalazinone, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-4a,5,6,7,8,8a-hexahydro-, trans-(+-)-
  • 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-4a,5,6,7,8,8a-hexahydro-1(2h)-phthalazinone trans-(+-)-
  • 2-(4-(4-(3-(1,2-benzisothiazolyl))-1-piperazinyl)butyl)-4a,5,6,7,8,8a-hexahydro-1(2h)-phthalazinone
  • bpbhp
CAS Number(s)
  • 155289-55-7
InChIKey BBONTYVGVUFBBF-RBUKOAKNSA-N
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