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Substance Name: Theophylline, 7-(4-(4-(p-chlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
RN: 87798-85-4
InChIKey: IWZSESJSNDCSBR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H27-Cl-N6-O2.2Cl-H

Molecular Weight

  • 503.8591
 
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Names and Synonyms

Synonyms

  • 1H-Purine-2,6-dione, 3,7-dihydro-7-(4-(4-(4-chlorophenyl)-1-piperazinyl)butyl)-1,3-dimethyl-,
  • 7-(4-(4-(p-Chlorophenyl)-1-piperazinyl)butyl)theophylline dihydrochloride
  • 7-(4-(4-(p-Chlorophenyl)piperazinyl-(1))-n-butyl)-theophyllin dihydrochlorid
  • 7-(4-(4-(p-Chlorophenyl)piperazinyl-(1))-n-butyl)-theophyllin dihydrochlorid [German]

Systematic Name

  • Theophylline, 7-(4-(4-(p-chlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 87798-85-4

System Generated Number

  • 0087798854

Molecular Formulas

Molecular Formula

  • C21-H27-Cl-N6-O2.2Cl-H

Molecular Formula Fragments

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

Structure Descriptors

InChI

1S/C21H27ClN6O2.2ClH/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)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

IWZSESJSNDCSBR-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCCN3CCN(CC3)c4ccc(cc4)Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 575mg/kg (575mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,
rat LD50 oral 505mg/kg (505mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,