Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-, benzoate (ester)
RN: 20153-86-0
InChIKey: LJKXRHPJYNFFRM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H34-N6-O4

Molecular Weight

  • 530.626
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 5-26-14-00060 (Beilstein Handbook Reference)
  • BRN 0601184
  • Theophylline, 7-(2-benzoyloxy-3-(4-phenethyl-1-piperazinyl)propyl)-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 20153-86-0

System Generated Number

  • 0020153860

Structure Descriptors

InChI

1S/C29H34N6O4/c1-31-26-25(27(36)32(2)29(31)38)35(21-30-26)20-24(39-28(37)23-11-7-4-8-12-23)19-34-17-15-33(16-18-34)14-13-22-9-5-3-6-10-22/h3-12,21,24H,13-20H2,1-2H3

InChIKey

LJKXRHPJYNFFRM-UHFFFAOYSA-N

Smiles

n1(cnc2n(c(n(c(c12)=O)C)=O)C)C[C@@H](CN1CCN(CC1)CCc1ccccc1)OC(c1ccccc1)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 46mg/kg (46mg/kg) BEHAVIORAL: EXCITEMENT

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