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Substance Name: 7-(2-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline
RN: 314-92-1
InChIKey: PVEXGFAUDDOGQA-UHFFFAOYSA-N

Molecular Formula

  • C20-H27-N5-O3

Molecular Weight

  • 385.465
 
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Names and Synonyms

Results Name

  • 7-(2-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline

Synonyms

  • 7-(beta-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline
  • Theophylline, 7-(2-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-

Systematic Name

  • Benzyl alcohol, alpha-(1,2,3,6-tetrahydro-7-(2-diethylaminoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl)-

Registry Numbers

CAS Registry Number

  • 314-92-1

System Generated Number

  • 0000314921

Structure Descriptors

InChI

1S/C20H27N5O3/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14/h7-11,16,26H,5-6,12-13H2,1-4H3

InChIKey

PVEXGFAUDDOGQA-UHFFFAOYSA-N

Smiles

c12n(c([C@@H](c3ccccc3)O)nc1n(c(=O)n(c2=O)C)C)CCN(CC)CC

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#04463,