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Substance Name: Theophylline, 8-cinnamyl-
RN: 74039-67-1
InChIKey: GJSSSUBMGXKITK-TWGQIWQCSA-N

Molecular Formula

  • C16-H16-N4-O2

Molecular Weight

  • 296.3284
 
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Names and Synonyms

Synonyms

  • 4-26-00-02580 (Beilstein Handbook Reference)
  • 8-Cinnamyl-theophylline
  • BRN 0035201
  • NSC 14321
  • Theophylline, 8-cinnamyl-

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(3-phenyl-2-propenyl)- (9CI)
  • Theophylline, 8-cinnamyl-

Registry Numbers

CAS Registry Number

  • 74039-67-1

System Generated Number

  • 0074039671

Structure Descriptors

InChI

1S/C16H16N4O2/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3,(H,17,18)/b9-6-

InChIKey

GJSSSUBMGXKITK-TWGQIWQCSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)C/C=C\c3ccccc3

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#04469,