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Substance Name: Acetophenone, 3'-(sec-butoxymethyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)-, fumarate (2:1)
RN: 104450-07-9
InChIKey: JEMAPQLOCSTAPX-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H31-N-O4.1/2C4-H4-O4

Molecular Weight

  • 790.9854
 
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Names and Synonyms

Synonym

  • 3'-(sec-Butoxymethyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)acetophenone fumarate (2:1)

Systematic Name

  • Acetophenone, 3'-(sec-butoxymethyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)-, fumarate (2:1)

Registry Numbers

CAS Registry Number

  • 104450-07-9

System Generated Number

  • 0104450079

Molecular Formulas

Molecular Formula

  • C19-H31-N-O4.1/2C4-H4-O4

Molecular Formula Fragments

  • C19-H31-N-O4
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C19H31NO4.C4H4O4/c2*1-6-14(4)23-11-17-9-16(15(5)21)7-8-19(17)24-12-18(22)10-20-13(2)3;5-3(6)1-2-4(7)8/h2*7-9,13-14,18,20,22H,6,10-12H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

JEMAPQLOCSTAPX-WXXKFALUSA-N

Smiles

CCC(C)OCc1cc(ccc1OCC(CNC(C)C)O)C(=O)C.CCC(C)OCc1cc(ccc1OCC(CNC(C)C)O)C(=O)C.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 300mg/kg (300mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 2289, 1985.