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Substance Name: 2-Propanol, 1-((4-chloro-6-(1-(1H-imidazol-1-yl)vinyl)-2-methyl)phenoxy)-3-(isopropylamino)-,oxalate, hydrate (2:4:1)
RN: 85128-16-1
InChIKey: JZDJEZDWPRCULU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H24-Cl-N3-O2.2C2-H2-O4.1/2H2-O

Molecular Weight

  • 529.9272
 
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Names and Synonyms

  • 2-Propanol, 1-((4-chloro-6-(1-(1H-imidazol-1-yl)vinyl)-2-methyl)phenoxy)-3-(isopropylamino)-,oxalate, hydrate (2:4:1)

Registry Numbers

CAS Registry Number

  • 85128-16-1

System Generated Number

  • 0085128161

Molecular Formulas

Molecular Formula

  • C18-H24-Cl-N3-O2.2C2-H2-O4.1/2H2-O

Molecular Formula Fragments

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

Structure Descriptors

InChI

1S/C18H24ClN3O2.2C2H2O4/c1-12(2)21-9-16(23)10-24-18-13(3)7-15(19)8-17(18)14(4)22-6-5-20-11-22;2*3-1(4)2(5)6/h5-8,11-12,16,21,23H,4,9-10H2,1-3H3;2*(H,3,4)(H,5,6)

InChIKey

JZDJEZDWPRCULU-UHFFFAOYSA-N

Smiles

Cc1cc(cc(c1OCC(CNC(C)C)O)C(=C)n2ccnc2)Cl.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 48800ug/kg (48.8mg/kg)   Journal of Medicinal Chemistry. Vol. 27, Pg. 1142, 1984.