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Substance Name: 3-Buten-2-one, 3-(2-(3-(dimethylamino)propoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-
RN: 106064-07-7
InChIKey: JCVIRKVOGNFVBQ-PLMZOXRSSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H25-N-O3.C6-H8-O7

Molecular Weight

  • 531.555
 
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Names and Synonyms

Synonym

  • (Z)-3-(2-(3-(Dimethylamino)propoxy)phenoxy)-4-phenyl-3-buten-2-one citrate

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 106064-07-7

System Generated Number

  • 0106064077

Molecular Formulas

Molecular Formula

  • C21-H25-N-O3.C6-H8-O7

Molecular Formula Fragments

  • C21-H25-N-O3
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C21H25NO3.C6H8O7/c1-17(23)21(16-18-10-5-4-6-11-18)25-20-13-8-7-12-19(20)24-15-9-14-22(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,10-13,16H,9,14-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b21-16-;

InChIKey

JCVIRKVOGNFVBQ-PLMZOXRSSA-N

Smiles

c1(c(cccc1)OCCC[NH+](C)C)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 110mg/kg (110mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.
rat LD50 intravenous 13500ug/kg (13.5mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.