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Substance Name: Theophylline, 7-(5-(4-(m-trifluoromethylphenyl)-1-piperazinyl)pentyl)-, dihydrochloride
RN: 87798-87-6
InChIKey: ZZWRLSPOWNPULZ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H29-F3-N6-O2.2Cl-H

Molecular Weight

  • 551.4379
 
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Names and Synonyms

Synonyms

  • 7-(5-(4-(m-Trifluoromethylphenyl)-1-piperazinyl)pentyl)theophylline dihydrochloride
  • 7-(5-(4-(m-Trifluoromethylphenyl)piperazinyl-(1))-n-pentyl)-theophyllin dihydrochlorid

Systematic Name

  • Theophylline, 7-(5-(4-(m-trifluoromethylphenyl)-1-piperazinyl)pentyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 87798-87-6

System Generated Number

  • 0087798876

Molecular Formulas

Molecular Formula

  • C23-H29-F3-N6-O2.2Cl-H

Molecular Formula Fragments

  • C23-H29-F3-N6-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C23H29F3N6O2.2ClH/c1-28-20-19(21(33)29(2)22(28)34)32(16-27-20)10-5-3-4-9-30-11-13-31(14-12-30)18-8-6-7-17(15-18)23(24,25)26;;/h6-8,15-16H,3-5,9-14H2,1-2H3;2*1H

InChIKey

ZZWRLSPOWNPULZ-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCCCN3CCN(CC3)c4cccc(c4)C(F)(F)F.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 660mg/kg (660mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,