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Substance Name: 3-Buten-2-one, 3-(2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-
RN: 106063-68-7
InChIKey: HSHWEVSUIRIJLP-JJECXDOKSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-N-O3.C6-H8-O7

Molecular Weight

  • 545.581
 
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Names and Synonyms

Synonyms

  • (Z)-3-(2-(2-(Diethylamino)ethoxy)phenoxy)-4-phenyl-3-buten-2-one citrate
  • LR-18,460

Systematic Name

  • 3-Buten-2-one, 3-(2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-

Registry Numbers

CAS Registry Number

  • 106063-68-7

System Generated Number

  • 0106063687

Molecular Formulas

Molecular Formula

  • C22-H27-N-O3.C6-H8-O7

Molecular Formula Fragments

  • C22-H27-N-O3
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C22H27NO3.C6H8O7/c1-4-23(5-2)15-16-25-20-13-9-10-14-21(20)26-22(18(3)24)17-19-11-7-6-8-12-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-14,17H,4-5,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b22-17-;

InChIKey

HSHWEVSUIRIJLP-JJECXDOKSA-N

Smiles

c1(c(OCC[NH+](CC)CC)cccc1)O\C(=C/c1ccccc1)C(C)=O.C(CC(O)=O)(CC(O)=O)(C(=O)[O-])O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 72mg/kg (72mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.
rat LD50 intravenous 8900ug/kg (8.9mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.