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Substance Name: Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenoxy)ethyl)-, (Z)-2-butenedioate (1:2)
RN: 77795-74-5
InChIKey: DZFMRGZCGSYQQG-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H25-Cl-F2-N2-O-S.2C4-H4-O4

Molecular Weight

  • 719.1547
 
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Names and Synonyms

Synonym

  • VUFB-12432

Systematic Name

  • Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenoxy)ethyl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 77795-74-5

System Generated Number

  • 0077795745

Molecular Formulas

Molecular Formula

  • C26-H25-Cl-F2-N2-O-S.2C4-H4-O4

Molecular Formula Fragments

  • C26-H25-Cl-F2-N2-O-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C26H25ClF2N2OS.2C4H4O4/c27-19-2-8-25-23(16-19)24(15-18-1-3-21(29)17-26(18)33-25)31-11-9-30(10-12-31)13-14-32-22-6-4-20(28)5-7-22;2*5-3(6)1-2-4(7)8/h1-8,16-17,24H,9-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

DZFMRGZCGSYQQG-LVEZLNDCSA-N

Smiles

c1c(ccc(c1)F)OCCN2CCN(CC2)C3c4c(ccc(c4)Cl)Sc5c(ccc(c5)F)C3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 546mg/kg (546mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 46, Pg. 141, 1981.