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Substance Name: Propanoic acid, 2-methyl-, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1,3-phenylene ester, hydrobromide
RN: 52223-83-3
InChIKey: BWZYYMJUBTWGSP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H31-N-O5.Br-H

Molecular Weight

  • 446.379
 
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Names and Synonyms

Synonyms

  • 1,3-Benzenediol, 5-(2-(t-butylamino)-1-hydroxyethyl)-, isobutyrate, hydrochloride
  • EINECS 257-756-1
  • KWD2058

Systematic Names

  • 5-(2-((1,1-Dimethylethyl)amino)-1-hydroxyethyl)-1,3-phenylene bisisobutyrate hydrobromide
  • Propanoic acid, 2-methyl-, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1,3-phenylene ester, hydrobromide

Registry Numbers

CAS Registry Number

  • 52223-83-3

System Generated Number

  • 0052223833

Molecular Formulas

Molecular Formula

  • C20-H31-N-O5.Br-H

Molecular Formula Fragments

  • Br-H
  • C20-H31-N-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C20H31NO5.BrH/c1-12(2)18(23)25-15-8-14(17(22)11-21-20(5,6)7)9-16(10-15)26-19(24)13(3)4;/h8-10,12-13,17,21-22H,11H2,1-7H3;1H

InChIKey

BWZYYMJUBTWGSP-UHFFFAOYSA-N

Smiles

c1(cc(cc(c1)[C@@H](CNC(C)(C)C)O)OC(C(C)C)=O)OC(C(C)C)=O.Br

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 52mg/kg (52mg/kg)   United States Patent Document. Vol. #4011258,
mouse LD50 oral 2150mg/kg (2150mg/kg)   United States Patent Document. Vol. #4011258,