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Substance Name: 3-Buten-2-one, 3-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-, hydrobromide, (Z)-
RN: 106095-27-6
InChIKey: AOOFTCZBYGSNOW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H29-N-O4.Br-H

Molecular Weight

  • 388.299
 
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Names and Synonyms

Synonym

  • (Z)-3-(4-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-3-buten-2-one hydrobromide

Systematic Name

  • 3-Buten-2-one, 3-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-, hydrobromide, (Z)-

Registry Numbers

CAS Registry Number

  • 106095-27-6

System Generated Number

  • 0106095276

Molecular Formulas

Molecular Formula

  • C23-H29-N-O4.Br-H

Molecular Formula Fragments

  • Br-H
  • C23-H29-N-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C17H25NO4.BrH/c1-12(19)13(2)22-16-8-6-15(7-9-16)21-11-14(20)10-18-17(3,4)5;/h6-9,14,18,20H,2,10-11H2,1,3-5H3;1H

InChIKey

AOOFTCZBYGSNOW-UHFFFAOYSA-N

Smiles

C([NH2+]C[C@@H](COc1ccc(OC(C(C)=O)=C)cc1)O)(C)(C)C.[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 105mg/kg (105mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.