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Substance Name: Caffeine, 8-(prop-1-enyl)-
RN: 73747-39-4
InChIKey: NLJFVWINVFJJCG-AATRIKPKSA-N

Molecular Formula

  • C11-H14-N4-O2

Molecular Weight

  • 234.258
 
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Names and Synonyms

Synonyms

  • 8-Prop-1-enylcaffeine
  • Caffeine, 8-(prop-1-enyl)-
  • NSC 101819

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(1-propenyl)- (9CI)
  • Caffeine, 8-(prop-1-enyl)-

Registry Numbers

CAS Registry Number

  • 73747-39-4

System Generated Number

  • 0073747394

Structure Descriptors

InChI

1S/C11H14N4O2/c1-5-6-7-12-9-8(13(7)2)10(16)15(4)11(17)14(9)3/h5-6H,1-4H3/b6-5+

InChIKey

NLJFVWINVFJJCG-AATRIKPKSA-N

Smiles

c12c(n(C)c(n1)\C=C\C)c(n(C)c(n2C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06867,