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Substance Name: Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride
RN: 24851-37-4
InChIKey: WBLULWILRWOFRZ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H19-N5-O2-S.Cl-H

Molecular Weight

  • 333.842
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 24851-37-4

System Generated Number

  • 0024851374

Molecular Formulas

Molecular Formula

  • C12-H19-N5-O2-S.Cl-H

Molecular Formula Fragments

  • C12-H19-N5-O2-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C12H19N5O2S.ClH/c1-14(2)6-7-20-11-13-9-8(15(11)3)10(18)17(5)12(19)16(9)4;/h6-7H2,1-5H3;1H

InChIKey

WBLULWILRWOFRZ-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n1)SCC[NH+](C)C)c(n(C)c(n2C)=O)=O.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 130mg/kg (130mg/kg)   Pharmaceutical Chemistry Journal Vol. 9, Pg. 234, 1975.