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Substance Name: 8-(1-Cyclohexen-1-ylmethyl)-theophylline
RN: 74039-69-3
UNII: CFO172OCE3
InChIKey: VVXQBRAMOXSDLG-UHFFFAOYSA-N

Molecular Formula

  • C14-H18-N4-O2

Molecular Weight

  • 274.3222
 
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Names and Synonyms

Name of Substance

  • 8-(1-Cyclohexen-1-ylmethyl)-theophylline

Synonyms

  • 8-(1-Cyclohexen-1-ylmethyl)theophylline
  • NSC 106216
  • Theophylline, 8-(1-cyclohexen-1-ylmethyl)-
  • UNII-CFO172OCE3

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 74039-69-3

FDA UNII

  • CFO172OCE3

System Generated Number

  • 0074039693

Structure Descriptors

InChI

1S/C14H18N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h6H,3-5,7-8H2,1-2H3,(H,15,16)

InChIKey

VVXQBRAMOXSDLG-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)CC3=CCCCC3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 5600ug/kg (5.6mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06898,