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Substance Name: 1-Propanone, 3-(4-(2-(4-fluorophenyl)-2-(4-methyl-1-piperazinyl)ethyl)-1-piperazinyl)-1-(4-hydroxyphenyl)-2-methyl-, (Z)-2-butenedioate, hydrate (1:3:1)
RN: 89011-95-0
InChIKey: SRMUFPJGYDSYFY-YSQFZSNXSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C27-H37-F-N4-O2.3C4-H4-O4.H2-O

Molecular Weight

  • 834.8429
 
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Names and Synonyms

  • 1-Propanone, 3-(4-(2-(4-fluorophenyl)-2-(4-methyl-1-piperazinyl)ethyl)-1-piperazinyl)-1-(4-hydroxyphenyl)-2-methyl-, (Z)-2-butenedioate, hydrate (1:3:1)

Registry Numbers

CAS Registry Number

  • 89011-95-0

System Generated Number

  • 0089011950

Molecular Formulas

Molecular Formula

  • C27-H37-F-N4-O2.3C4-H4-O4.H2-O

Molecular Formula Fragments

  • C27-H37-F-N4-O2
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C27H37FN4O2.3C4H4O4.H2O/c1-21(27(34)23-5-9-25(33)10-6-23)19-30-13-15-31(16-14-30)20-26(22-3-7-24(28)8-4-22)32-17-11-29(2)12-18-32;3*5-3(6)1-2-4(7)8;/h3-10,21,26,33H,11-20H2,1-2H3;3*1-2H,(H,5,6)(H,7,8);1H2/b;3*2-1-;

InChIKey

SRMUFPJGYDSYFY-YSQFZSNXSA-N

Smiles

C(=O)(/C=C\C(=O)O)O.C(=O)(C(CN1CCN(CC1)CC(N1CCN(CC1)C)c1ccc(cc1)F)C)c1ccc(cc1)O.O.C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 2977, 1983.