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Substance Name: Theobromine, 1-(3-(4-(o-chlorophenyl)-1-piperazinyl)propyl)-, dihydrochloride
RN: 87798-89-8
InChIKey: GKTIOTFRRRKDCT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H25-Cl-N6-O2.2Cl-H

Molecular Weight

  • 489.8323
 
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Names and Synonyms

Synonyms

  • 1-(3-(4-(o-Chlorophenyl)-1-piperazinyl)propyl)theobromine dihydrochloride
  • 1-(3-(4-(o-Chlorophenyl)piperazinyl-(1))-n-propyl)-theobromin dihydrochlorid
  • 1-(3-(4-(o-Chlorophenyl)piperazinyl-(1))-n-propyl)-theobromin dihydrochlorid [German]
  • 1H-Purine-2,6-dione, 1-(3-(4-(2-chlorophenyl)-1-piperazinyl)propyl)-3,7-dihydro-3,7-dimethyl-,

Systematic Name

  • Theobromine, 1-(3-(4-(o-chlorophenyl)-1-piperazinyl)propyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 87798-89-8

System Generated Number

  • 0087798898

Molecular Formulas

Molecular Formula

  • C20-H25-Cl-N6-O2.2Cl-H

Molecular Formula Fragments

  • C20-H25-Cl-N6-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C20H25ClN6O2.2ClH/c1-23-14-22-18-17(23)19(28)27(20(29)24(18)2)9-5-8-25-10-12-26(13-11-25)16-7-4-3-6-15(16)21;;/h3-4,6-7,14H,5,8-13H2,1-2H3;2*1H

InChIKey

GKTIOTFRRRKDCT-UHFFFAOYSA-N

Smiles

Cn1cnc2c1c(=O)n(c(=O)n2C)CCCN3CCN(CC3)c4ccccc4Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 200mg/kg (200mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,