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Substance Name: 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopropylbenzyl)-
RN: 19976-95-5
InChIKey: WCZHUTAWPZQKSD-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H34-N6-O3

Molecular Weight

  • 454.572
 
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Names and Synonyms

Synonyms

  • 5-26-14-00058 (Beilstein Handbook Reference)
  • BRN 0594391
  • Theophylline, 7-(2-hydroxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-

Systematic Name

  • 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopropylbenzyl)-

Registry Numbers

CAS Registry Number

  • 19976-95-5

System Generated Number

  • 0019976955

Structure Descriptors

InChI

1S/C24H34N6O3/c1-17(2)19-7-5-18(6-8-19)13-28-9-11-29(12-10-28)14-20(31)15-30-16-25-22-21(30)23(32)27(4)24(33)26(22)3/h5-8,16-17,20,31H,9-15H2,1-4H3

InChIKey

WCZHUTAWPZQKSD-UHFFFAOYSA-N

Smiles

n1(cnc2n(C)c(=O)n(C)c(=O)c12)C[C@@H](CN1CCN(CC1)Cc1ccc(cc1)C(C)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 141mg/kg (141mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 771, 1969.