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Substance Name: 1-Piperazinepropanol, 4-(10,11-dihydro-2-fluoro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
RN: 58913-20-5
InChIKey: IVMISVLIPIBGNY-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-F-N2-O-S2.2C4-H4-O4

Molecular Weight

  • 650.7415
 
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Names and Synonyms

  • 1-Piperazinepropanol, 4-(10,11-dihydro-2-fluoro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 58913-20-5

System Generated Number

  • 0058913205

Molecular Formulas

Molecular Formula

  • C22-H27-F-N2-O-S2.2C4-H4-O4

Molecular Formula Fragments

  • C22-H27-F-N2-O-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C22H27FN2OS2.2C4H4O4/c1-27-18-4-6-22-19(15-18)20(14-16-13-17(23)3-5-21(16)28-22)25-10-8-24(9-11-25)7-2-12-26;2*5-3(6)1-2-4(7)8/h3-6,13,15,20,26H,2,7-12,14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

IVMISVLIPIBGNY-LVEZLNDCSA-N

Smiles

CSc1cc2c(cc1)Sc3c(cc(cc3)F)CC2N4CCN(CC4)CCCO.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 196mg/kg (196mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 40, Pg. 3519, 1975.