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Substance Name: Caffeine, 8-((2-(diethylamino)ethyl)thio)-, hydrochloride
RN: 24851-38-5
InChIKey: SGGGWDPUZQBKOH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H23-N5-O2-S.Cl-H

Molecular Weight

  • 361.896
 
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Names and Synonyms

Synonym

  • 8-((2-(Diethylamino)ethyl)thio)caffeine hydrochloride

Systematic Name

  • Caffeine, 8-((2-(diethylamino)ethyl)thio)-, hydrochloride

Registry Numbers

CAS Registry Number

  • 24851-38-5

System Generated Number

  • 0024851385

Molecular Formulas

Molecular Formula

  • C14-H23-N5-O2-S.Cl-H

Molecular Formula Fragments

  • C14-H23-N5-O2-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C14H23N5O2S.ClH/c1-6-19(7-2)8-9-22-13-15-11-10(16(13)3)12(20)18(5)14(21)17(11)4;/h6-9H2,1-5H3;1H

InChIKey

SGGGWDPUZQBKOH-UHFFFAOYSA-N

Smiles

c12c(nc(n1C)SCC[NH+](CC)CC)n(c(=O)n(c2=O)C)C.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   Pharmaceutical Chemistry Journal Vol. 9, Pg. 234, 1975.