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Substance Name: Theobromine, 1-(3-(4-(3,4-dichlorophenyl)-1-piperazinyl)propyl)-
RN: 81995-79-1
InChIKey: LFNYICHEDVBALH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H24-Cl2-N6-O2

Molecular Weight

  • 451.3556
 
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Names and Synonyms

Synonyms

  • 1-(3-(4-(3,4-Dichlorophenyl)-1-piperazinyl)propyl)theobromine
  • 1-(3-(4-(3,4-Dichlorophenyl)-piperazinyl-(1))-n-propyl)theobromin
  • 1-(3-(4-(3,4-Dichlorophenyl)-piperazinyl-(1))-n-propyl)theobromin [German]

Systematic Name

  • Theobromine, 1-(3-(4-(3,4-dichlorophenyl)-1-piperazinyl)propyl)-

Registry Numbers

CAS Registry Number

  • 81995-79-1

System Generated Number

  • 0081995791

Structure Descriptors

InChI

1S/C20H24Cl2N6O2/c1-24-13-23-18-17(24)19(29)28(20(30)25(18)2)7-3-6-26-8-10-27(11-9-26)14-4-5-15(21)16(22)12-14/h4-5,12-13H,3,6-11H2,1-2H3

InChIKey

LFNYICHEDVBALH-UHFFFAOYSA-N

Smiles

Cn1cnc2c1c(=O)n(c(=O)n2C)CCCN3CCN(CC3)c4ccc(c(c4)Cl)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 800mg/kg (800mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,
rat LD50 oral 2gm/kg (2000mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,