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Substance Name: 1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester)
RN: 19977-07-2
InChIKey: GXIDBXDJKNRNOI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C28-H31-Cl-N6-O4

Molecular Weight

  • 551.044
 
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Names and Synonyms

Synonyms

  • 5-26-14-00060 (Beilstein Handbook Reference)
  • 7-(2-Benzoyloxy-3-(4-(m-chlorobenzyl)-1-piperazinyl)propyl)theophylline
  • BRN 0601226
  • Theophylline, 7-(2-benzoyloxy-3-(4-(m-chlorobenzyl)-1-piperazinyl)propyl)-

Systematic Name

  • 1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester)

Registry Numbers

CAS Registry Number

  • 19977-07-2

System Generated Number

  • 0019977072

Structure Descriptors

InChI

1S/C28H31ClN6O4/c1-31-25-24(26(36)32(2)28(31)38)35(19-30-25)18-23(39-27(37)21-8-4-3-5-9-21)17-34-13-11-33(12-14-34)16-20-7-6-10-22(29)15-20/h3-10,15,19,23H,11-14,16-18H2,1-2H3

InChIKey

GXIDBXDJKNRNOI-UHFFFAOYSA-N

Smiles

C(c1ccccc1)(=O)O[C@@H](Cn1cnc2n(C)c(=O)n(C)c(=O)c12)CN1CCN(CC1)Cc1cc(ccc1)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 58mg/kg (58mg/kg) BEHAVIORAL: EXCITEMENT

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