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Substance Name: 1-Piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate, hydrate (2:2:1)
RN: 57536-81-9
InChIKey: MMQGKEQQCKTIIE-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H25-F-N2-O2-S.C4-H4-O4.1/2H2-O

Molecular Weight

  • 504.5761
 
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Names and Synonyms

  • 1-Piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate, hydrate (2:2:1)

Registry Numbers

CAS Registry Number

  • 57536-81-9

System Generated Number

  • 0057536819

Molecular Formulas

Molecular Formula

  • C21-H25-F-N2-O2-S.C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C21-H25-F-N2-O2-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H25FN2O2S.C4H4O4/c1-26-17-3-5-20-15(12-17)13-19(18-14-16(22)2-4-21(18)27-20)24-8-6-23(7-9-24)10-11-25;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

MMQGKEQQCKTIIE-WLHGVMLRSA-N

Smiles

COc1ccc2c(c1)CC(c3cc(ccc3S2)F)N4CCN(CC4)CCO.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 793mg/kg (793mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 40, Pg. 1940, 1975.