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Substance Name: 1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (R*,S*)-(+-), S-oxide, (Z)-2-butenedioate (1:1) (salt)
RN: 106754-77-2
InChIKey: JIKYGJCWUYFAJK-UEIHTRCASA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H29-F-N2-O2-S.C4-H4-O4

Molecular Weight

  • 532.6297
 
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Names and Synonyms

  • 1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (R*,S*)-(+-), S-oxide, (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 106754-77-2

System Generated Number

  • 0106754772

Molecular Formulas

Molecular Formula

  • C23-H29-F-N2-O2-S.C4-H4-O4

Molecular Formula Fragments

  • C23-H29-F-N2-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C23H29FN2O2S.C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)29(22)28;5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,29?;/m0./s1

InChIKey

JIKYGJCWUYFAJK-UEIHTRCASA-N

Smiles

CC(C)c1ccc2c(c1)[C@H](Cc3ccc(cc3S2=O)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 218mg/kg (218mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 51, Pg. 698, 1986.