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Substance Name: Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenyl)ethyl)-, (Z)-2-butenedioate (1:2)
RN: 77795-71-2
InChIKey: XNKGCNCNLRLPFY-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H25-Cl-F2-N2-S.2C4-H4-O4

Molecular Weight

  • 703.1557
 
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Names and Synonyms

Synonym

  • VUFB-12431

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 77795-71-2

System Generated Number

  • 0077795712

Molecular Formulas

Molecular Formula

  • C26-H25-Cl-F2-N2-S.2C4-H4-O4

Molecular Formula Fragments

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

Structure Descriptors

InChI

1S/C26H25ClF2N2S.2C4H4O4/c27-20-4-8-25-23(16-20)24(15-19-3-7-22(29)17-26(19)32-25)31-13-11-30(12-14-31)10-9-18-1-5-21(28)6-2-18;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

XNKGCNCNLRLPFY-LVEZLNDCSA-N

Smiles

c1c(ccc(c1)F)CCN2CCN(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 508mg/kg (508mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 46, Pg. 141, 1981.