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Substance Name: 1-Piperazineethanol, 4-benzyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, acetate (ester)
RN: 19977-15-2
InChIKey: YCKLTJXYMIFEAV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H30-N6-O4

Molecular Weight

  • 454.528
 
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Names and Synonyms

Synonyms

  • 5-26-14-00059 (Beilstein Handbook Reference)
  • BRN 0597336
  • Theophylline, 7-(2-acetoxy-3-(4-benzyl-1-piperazinyl)propyl)-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 19977-15-2

System Generated Number

  • 0019977152

Structure Descriptors

InChI

1S/C23H30N6O4/c1-17(30)33-19(14-28-11-9-27(10-12-28)13-18-7-5-4-6-8-18)15-29-16-24-21-20(29)22(31)26(3)23(32)25(21)2/h4-8,16,19H,9-15H2,1-3H3

InChIKey

YCKLTJXYMIFEAV-UHFFFAOYSA-N

Smiles

C(C)(=O)O[C@@H](Cn1cnc2n(C)c(=O)n(C)c(=O)c12)CN1CCN(CC1)Cc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 117mg/kg (117mg/kg) BEHAVIORAL: EXCITEMENT

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