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Substance Name: 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-, acetate (ester)
RN: 19977-18-5
InChIKey: GAAJEMZXRGGKTC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H32-N6-O4

Molecular Weight

  • 468.555
 
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Names and Synonyms

Synonyms

  • 5-26-14-00059 (Beilstein Handbook Reference)
  • BRN 0597557
  • Theophylline, 7-(2-acetoxy-3-(4-phenethyl-1-piperazinyl)propyl)-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 19977-18-5

System Generated Number

  • 0019977185

Structure Descriptors

InChI

1S/C24H32N6O4/c1-18(31)34-20(16-30-17-25-22-21(30)23(32)27(3)24(33)26(22)2)15-29-13-11-28(12-14-29)10-9-19-7-5-4-6-8-19/h4-8,17,20H,9-16H2,1-3H3

InChIKey

GAAJEMZXRGGKTC-UHFFFAOYSA-N

Smiles

C(C)(=O)O[C@@H](Cn1cnc2n(C)c(=O)n(C)c(=O)c12)CN1CCN(CC1)CCc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 96mg/kg (96mg/kg) BEHAVIORAL: EXCITEMENT

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