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Substance Name: Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
RN: 74039-64-8
InChIKey: VEFLECDGOCHYBW-UHFFFAOYSA-N

Molecular Formula

  • C18-H20-N6-O2

Molecular Weight

  • 352.396
 
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Names and Synonyms

Synonyms

  • 8-(4-(2-Benzimidazolyl)butyl)theophylline
  • Benzimidazole, 2-(4-(theophyllin-8-yl)butyl)-
  • NSC 81509
  • Theophylline, 8-(4-(2-benzimidazolyl)butyl)-

Systematic Names

  • 1H-Purine-2,6-dione, 8-(4-(1H-benzimidazol-2-yl)butyl)-3,7-dihydro-1,3-dimethyl- (9CI)
  • Theophylline, 8-(4-(2-benzimidazolyl)butyl)-

Registry Numbers

CAS Registry Number

  • 74039-64-8

System Generated Number

  • 0074039648

Structure Descriptors

InChI

1S/C18H20N6O2/c1-23-16-15(17(25)24(2)18(23)26)21-14(22-16)10-6-5-9-13-19-11-7-3-4-8-12(11)20-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)

InChIKey

VEFLECDGOCHYBW-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCCCc3[nH]c4ccccc4n3

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#02452,