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Substance Name: 2-Propanol, 1-((2-chloro-6-(1-(1H-imidazol-1-yl)vinyl)-5-methyl)phenoxy)-3-(isopropylamino)-,oxalate (3:5)
RN: 85127-99-7
InChIKey: WMSQVLMRMVDNED-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H24-Cl-N3-O2.5/3C2-H2-O4

Molecular Weight

  • 1499.7478
 
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Names and Synonyms

  • 2-Propanol, 1-((2-chloro-6-(1-(1H-imidazol-1-yl)vinyl)-5-methyl)phenoxy)-3-(isopropylamino)-,oxalate (3:5)

Registry Numbers

CAS Registry Number

  • 85127-99-7

System Generated Number

  • 0085127997

Molecular Formulas

Molecular Formula

  • C18-H24-Cl-N3-O2.5/3C2-H2-O4

Molecular Formula Fragments

  • C18-H24-Cl-N3-O2
  • C2-H2-O4
  • COMPONENT

Structure Descriptors

InChI

1S/3C18H24ClN3O2.5C2H2O4/c3*1-12(2)21-9-15(23)10-24-18-16(19)6-5-13(3)17(18)14(4)22-8-7-20-11-22;5*3-1(4)2(5)6/h3*5-8,11-12,15,21,23H,4,9-10H2,1-3H3;5*(H,3,4)(H,5,6)

InChIKey

WMSQVLMRMVDNED-UHFFFAOYSA-N

Smiles

Cc1ccc(c(c1C(=C)n2ccnc2)OCC(CNC(C)C)O)Cl.Cc1ccc(c(c1C(=C)n2ccnc2)OCC(CNC(C)C)O)Cl.Cc1ccc(c(c1C(=C)n2ccnc2)OCC(CNC(C)C)O)Cl.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 28500ug/kg (28.5mg/kg)   Journal of Medicinal Chemistry. Vol. 27, Pg. 1142, 1984.