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Substance Name: 1-Piperazineethanol, 4-(p-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, acetate (ester)
RN: 20630-44-8
InChIKey: QAHKXGKBWZDJRZ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H29-Cl-N6-O4

Molecular Weight

  • 488.973
 
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Names and Synonyms

Synonyms

  • 5-26-14-00059 (Beilstein Handbook Reference)
  • BRN 0598468
  • Theophylline, 7-(2-acetoxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 20630-44-8

System Generated Number

  • 0020630448

Structure Descriptors

InChI

1S/C23H29ClN6O4/c1-16(31)34-19(14-30-15-25-21-20(30)22(32)27(3)23(33)26(21)2)13-29-10-8-28(9-11-29)12-17-4-6-18(24)7-5-17/h4-7,15,19H,8-14H2,1-3H3

InChIKey

QAHKXGKBWZDJRZ-UHFFFAOYSA-N

Smiles

C(C)(=O)O[C@@H](Cn1cnc2n(C)c(=O)n(C)c(=O)c12)CN1CCN(CC1)Cc1ccc(cc1)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 59mg/kg (59mg/kg) BEHAVIORAL: EXCITEMENT

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