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Substance Name: 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-
RN: 19971-99-4
InChIKey: YTDDTBOFYLWWLH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H30-N6-O3

Molecular Weight

  • 426.518
 
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Names and Synonyms

Synonyms

  • 5-26-14-00058 (Beilstein Handbook Reference)
  • BRN 0593338
  • Theophylline, 7-(2-hydroxy-3-(4-phenethyl-1-piperazinyl)propyl)-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 19971-99-4

System Generated Number

  • 0019971994

Structure Descriptors

InChI

1S/C22H30N6O3/c1-24-20-19(21(30)25(2)22(24)31)28(16-23-20)15-18(29)14-27-12-10-26(11-13-27)9-8-17-6-4-3-5-7-17/h3-7,16,18,29H,8-15H2,1-2H3

InChIKey

YTDDTBOFYLWWLH-UHFFFAOYSA-N

Smiles

n1(cnc2n(C)c(=O)n(C)c(=O)c12)C[C@@H](CN1CCN(CC1)CCc1ccccc1)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 172mg/kg (172mg/kg) BEHAVIORAL: EXCITEMENT

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