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Substance Name: 1-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-
RN: 19971-95-0
InChIKey: PCBUZWQUXVGWOF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H27-Cl-N6-O3

Molecular Weight

  • 446.936
 
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Names and Synonyms

Synonyms

  • 5-26-14-00058 (Beilstein Handbook Reference)
  • BRN 0595259
  • Theophylline, 7-(3-(4-(o-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 19971-95-0

System Generated Number

  • 0019971950

Structure Descriptors

InChI

1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3

InChIKey

PCBUZWQUXVGWOF-UHFFFAOYSA-N

Smiles

n1(cnc2n(C)c(=O)n(C)c(=O)c12)C[C@@H](CN1CCN(CC1)Cc1c(cccc1)Cl)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 121mg/kg (121mg/kg) BEHAVIORAL: EXCITEMENT

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