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Substance Name: Theobromine, 1-(4-(4-(p-fluorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
RN: 87798-90-1
InChIKey: QLMUCJWYHDNHLP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H27-F-N6-O2.2Cl-H

Molecular Weight

  • 487.4041
 
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Names and Synonyms

Synonyms

  • 1-(4-(4-(p-Fluorophenyl)-1-piperazinyl)butyl)theobromine dihydrochloride
  • 1-(4-(4-(p-Fluorophenyl)piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid ( German)
  • 1H-Purine-2,6-dione, 1-(4-(4-(4-fluorophenyl)-1-piperazinyl)butyl)-3,7-dihydro-3,7-dimethyl-,

Systematic Name

  • Theobromine, 1-(4-(4-(p-fluorophenyl)-1-piperazinyl)butyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 87798-90-1

System Generated Number

  • 0087798901

Molecular Formulas

Molecular Formula

  • C21-H27-F-N6-O2.2Cl-H

Molecular Formula Fragments

  • C21-H27-F-N6-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C21H27FN6O2.2ClH/c1-24-15-23-19-18(24)20(29)28(21(30)25(19)2)10-4-3-9-26-11-13-27(14-12-26)17-7-5-16(22)6-8-17;;/h5-8,15H,3-4,9-14H2,1-2H3;2*1H

InChIKey

QLMUCJWYHDNHLP-UHFFFAOYSA-N

Smiles

Cn1cnc2c1c(=O)n(c(=O)n2C)CCCCN3CCN(CC3)c4ccc(cc4)F.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,