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Substance Name: beta-Flupenthixol
RN: 53772-85-3
UNII: 895OJP78MJ
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formulas

  • C23-H25-F3-N2-O-S
  • C23-H25-F3-N2-O5

Molecular Weight

  • 434.5235
 
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Names and Synonyms

Results Name

  • beta-Flupenthixol

Name of Substance

  • Flupentixol, (E)-

Synonyms

  • (E)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol
  • (E)-Flupenthixol
  • beta-Flupenthixol
  • EINECS 258-759-0
  • trans-(E)-Flupentixol
  • trans-Flupentixol
  • UNII-895OJP78MJ

Systematic Names

  • (E)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazine-1-ethanol
  • 1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, (E)-

Registry Numbers

CAS Registry Number

  • 53772-85-3

FDA UNII

  • 895OJP78MJ

System Generated Number

  • 0053772853

Structure Descriptors

InChI

1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+

InChIKey

NJMYODHXAKYRHW-BLLMUTORSA-N

Smiles

c1ccc2c(c1)/C(=C\CCN3CCN(CC3)CCO)/c4cc(ccc4S2)C(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 400mg/kg (400mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 884, 1980.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 4.25 (none)   EXP
Water Solubility 0.346 mg/L 25 EST
Vapor Pressure 1.05E-12 mm Hg 25 EST
Henry's Law Constant 4.13E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.71E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.