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Substance Name: Theophylline, 7-(5-(4-(p-chlorophenyl)-1-piperazinyl)pentyl)-, dihydrochloride
RN: 81996-52-3
InChIKey: CCQXDFPAKAAYMB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H29-Cl-N6-O2.2Cl-H

Molecular Weight

  • 517.8859
 
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Names and Synonyms

Synonyms

  • 1H-Purine-2,6-dione, 3,7-dihydro-7-(5-(4-(4-chlorophenyl)-1-piperazinyl)pentyl)-1,3-dimethyl-,
  • 7-(5-(4-(p-Chlorophenyl)-1-piperazinyl)pentyl)theophylline dihydrochloride

Systematic Name

  • Theophylline, 7-(5-(4-(p-chlorophenyl)-1-piperazinyl)pentyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 81996-52-3

System Generated Number

  • 0081996523

Molecular Formulas

Molecular Formula

  • C22-H29-Cl-N6-O2.2Cl-H

Molecular Formula Fragments

  • C22-H29-Cl-N6-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C22H29ClN6O2.2ClH/c1-25-20-19(21(30)26(2)22(25)31)29(16-24-20)11-5-3-4-10-27-12-14-28(15-13-27)18-8-6-17(23)7-9-18;;/h6-9,16H,3-5,10-15H2,1-2H3;2*1H

InChIKey

CCQXDFPAKAAYMB-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCCCN3CCN(CC3)c4ccc(cc4)Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 704mg/kg (704mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,
rat LD50 oral 353mg/kg (353mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3307395,