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Substance Name: Acetophenone, 4'-(3-(tert-butylamino)-2-hydroxypropoxy)-3'-(isopropoxymethyl)-, fumarate (2:1)
RN: 104450-43-3
InChIKey: GVDPLRWFUXNWSA-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

  • 4'-(3-(tert-Butylamino)-2-hydroxypropoxy)-3'-(isopropoxymethyl)acetophenone fumarate (2:1)

Systematic Name

  • Acetophenone, 4'-(3-(tert-butylamino)-2-hydroxypropoxy)-3'-(isopropoxymethyl)-, fumarate (2:1)

Registry Numbers

CAS Registry Number

  • 104450-43-3

System Generated Number

  • 0104450433

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

InChIKey

GVDPLRWFUXNWSA-WXXKFALUSA-N

Smiles

CC(C)OCc1cc(ccc1OCC(CNC(C)(C)C)O)C(=O)C.CC(C)OCc1cc(ccc1OCC(CNC(C)(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.