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Substance Name: Caffeine, 8-((cis-4-methylcyclohexyl)oxy)-
RN: 73747-37-2
InChIKey: CTXYKWGQHYADKR-MGCOHNPYSA-N

Molecular Formula

  • C15-H22-N4-O3

Molecular Weight

  • 306.364
 
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Names and Synonyms

Synonyms

  • 8-((cis-4-Methylcyclohexyl)oxy)caffeine
  • Caffeine, 8-((cis-4-methylcyclohexyl)oxy)-
  • NSC 106202

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-((4-methylcyclohexyl)oxy)-, cis- (9CI)
  • Caffeine, 8-((cis-4-methylcyclohexyl)oxy)-

Registry Numbers

CAS Registry Number

  • 73747-37-2

System Generated Number

  • 0073747372

Structure Descriptors

InChI

1S/C15H22N4O3/c1-9-5-7-10(8-6-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3/t9-,10-

InChIKey

CTXYKWGQHYADKR-MGCOHNPYSA-N

Smiles

c12c(n(C)c(n1)O[C@H]1CC[C@H](C)CC1)c(n(C)c(n2C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06885,