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Substance Name: Theophylline, 8-(o-chloroanilino)-
RN: 5429-34-5
InChIKey: WNYQXOIYVOXWAJ-UHFFFAOYSA-N

Molecular Formula

  • C13-H12-Cl-N5-O2

Molecular Weight

  • 305.724
 
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Names and Synonyms

Synonyms

  • 8-(o-Chloroanilino)theophylline
  • 8-(o-Chlorophenylamino)theophylline
  • NSC 14125
  • Theophylline, 8-(o-chloroanilino)-

Systematic Names

  • 1H-Purine-2,6-dione, 8-((2-chlorophenyl)amino)-3,7-dihydro-1,3-dimethyl- (9CI)
  • Theophylline, 8-(o-chloroanilino)-

Registry Numbers

CAS Registry Number

  • 5429-34-5

System Generated Number

  • 0005429345

Structure Descriptors

InChI

1S/C13H12ClN5O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-8-6-4-3-5-7(8)14/h3-6H,1-2H3,(H2,15,16,17)

InChIKey

WNYQXOIYVOXWAJ-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=O)=O)nc([nH]2)Nc1c(Cl)cccc1

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#04357,