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Substance Name: Caffeine, 8-((beta-hydroxy-alpha-methylphenethyl)amino)-
RN: 106478-67-5
InChIKey: NYGMAEUJKDAYMA-UHFFFAOYSA-N

Molecular Formula

  • C17-H21-N5-O3

Molecular Weight

  • 343.385
 
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Names and Synonyms

Synonyms

  • 1-Phenyl-2-(caffeino-(8))-aminopropanol-(1)
  • 5-26-18-00312 (Beilstein Handbook Reference)
  • 8-((beta-Hydroxy-alpha-methylphenethyl)amino)caffeine
  • 8-(beta-Phenyl-beta-oxyisopropyl)aminocoffein
  • 8-(beta-Phenyl-beta-oxyisopropyl)aminocoffein [German]
  • BRN 1092139

Systematic Name

  • Caffeine, 8-((beta-hydroxy-alpha-methylphenethyl)amino)-

Registry Numbers

CAS Registry Number

  • 106478-67-5

System Generated Number

  • 0106478675

Structure Descriptors

InChI

1S/C17H21N5O3/c1-10(13(23)11-8-6-5-7-9-11)18-16-19-14-12(20(16)2)15(24)22(4)17(25)21(14)3/h5-10,13,23H,1-4H3,(H,18,19)

InChIKey

NYGMAEUJKDAYMA-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n1)N[C@@H]([C@@H](c1ccccc1)O)C)c(n(C)c(n2C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 650mg/kg (650mg/kg)   German Patent Document. Vol. #1085530,