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Substance Name: Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-((4-fluorophenyl)methyl)-, dimethanesulfonate, dihydrate
RN: 77602-96-1
InChIKey: COBSXDURUPRDDH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H24-Cl-F-N2-S.2C-H4-O3-S.2H2-O

Molecular Weight

  • 631.2068
 
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Names and Synonyms

Synonyms

  • 2-Chloro-11-(4-(4-fluorobenzyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate
  • VUFB-12,331

Systematic Name

  • Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-((4-fluorophenyl)methyl)-, dimethanesulfonate, dihydrate

Registry Numbers

CAS Registry Number

  • 77602-96-1

System Generated Number

  • 0077602961

Molecular Formulas

Molecular Formula

  • C25-H24-Cl-F-N2-S.2C-H4-O3-S.2H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C25-H24-Cl-F-N2-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C25H24ClFN2S.2CH4O3S/c26-20-7-10-25-22(16-20)23(15-19-3-1-2-4-24(19)30-25)29-13-11-28(12-14-29)17-18-5-8-21(27)9-6-18;2*1-5(2,3)4/h1-10,16,23H,11-15,17H2;2*1H3,(H,2,3,4)

InChIKey

COBSXDURUPRDDH-UHFFFAOYSA-N

Smiles

CS(=O)(=O)O.CS(=O)(=O)O.c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CCN(CC4)Cc5ccc(cc5)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1520mg/kg (1520mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 45, Pg. 3182, 1980.