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Substance Name: Theophylline, 8-(3-cyclohexen-1-yl)-
RN: 74039-68-2
InChIKey: VUVQIGQQUJUTRY-UHFFFAOYSA-N

Molecular Formula

  • C13-H16-N4-O2

Molecular Weight

  • 260.2954
 
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Names and Synonyms

Synonyms

  • 8-(3-Cyclohexen-1-yl)theophylline
  • NSC 106214
  • Theophylline, 8-(3-cyclohexen-1-yl)-

Systematic Names

  • 1H-Purine-2,6-dione, 8-(3-cyclohexen-1-yl)-3,7-dihydro-1,3-dimethyl- (9CI)
  • Theophylline, 8-(3-cyclohexen-1-yl)-

Registry Numbers

CAS Registry Number

  • 74039-68-2

System Generated Number

  • 0074039682

Structure Descriptors

InChI

1S/C13H16N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-4,8H,5-7H2,1-2H3,(H,14,15)

InChIKey

VUVQIGQQUJUTRY-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)C3CCC=CC3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06896,