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Substance Name: Piperidine, 1-methyl-4-(2-(trifluoromethyl)-11H-dibenz(b,f)(1,4)oxathiepin-11-yl)-, ethanedioate, hydrate (1:1:1)
RN: 82387-27-7
InChIKey: ZQVTZNBJNTZKMV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H20-F3-N-O-S.C2-H2-O4.H2-O

Molecular Weight

  • 469.4778
 
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Names and Synonyms

Synonym

  • 2-Trifluoromethyl-11-(1-methyl-4-piperidyl)-11H-dibenz(b,f)-1,4-oxathiepin oxalate hydrate

Systematic Name

  • Piperidine, 1-methyl-4-(2-(trifluoromethyl)-11H-dibenz(b,f)(1,4)oxathiepin-11-yl)-, ethanedioate, hydrate (1:1:1)

Registry Numbers

CAS Registry Number

  • 82387-27-7

System Generated Number

  • 0082387277

Molecular Formulas

Molecular Formula

  • C20-H20-F3-N-O-S.C2-H2-O4.H2-O

Molecular Formula Fragments

  • C2-H2-O4
  • C20-H20-F3-N-O-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-16(15)25-17-4-2-3-5-18(17)26-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)

InChIKey

ZQVTZNBJNTZKMV-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)C2c3cc(ccc3Oc4ccccc4S2)C(F)(F)F.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 493mg/kg (493mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 47, Pg. 967, 1982.