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Substance Name: 1-Piperazinepropanol, 4-(10,11-dihydro-3-fluoro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
RN: 58913-17-0
InChIKey: POCWCPAHTUDUGE-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-3-fluoro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 58913-17-0

System Generated Number

  • 0058913170

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

InChIKey

POCWCPAHTUDUGE-LVEZLNDCSA-N

Smiles

CSc1cc2c(cc1)Sc3c(ccc(c3)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 65300ug/kg (65.3mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 40, Pg. 3519, 1975.