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Substance Name: Theophylline, 7-(3-(2-chloronicotinamido)propyl)-
RN: 70454-35-2
InChIKey: CDLRNKHJZAKNNL-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H17-Cl-N6-O3

Molecular Weight

  • 376.8023
 
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Names and Synonyms

Synonyms

  • 5-26-14-00028 (Beilstein Handbook Reference)
  • 7-(3-(2-Chloronicotinamido)propyl)theophylline
  • BRN 1182049

Systematic Name

  • Theophylline, 7-(3-(2-chloronicotinamido)propyl)-

Registry Numbers

CAS Registry Number

  • 70454-35-2

System Generated Number

  • 0070454352

Structure Descriptors

InChI

1S/C16H17ClN6O3/c1-21-13-11(15(25)22(2)16(21)26)23(9-20-13)8-4-7-19-14(24)10-5-3-6-18-12(10)17/h3,5-6,9H,4,7-8H2,1-2H3,(H,19,24)

InChIKey

CDLRNKHJZAKNNL-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNC(=O)c3cccnc3Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   Farmaco, Edizione Scientifica. Vol. 34, Pg. 284, 1979.
mouse LD50 oral > 1gm/kg (1000mg/kg)   Farmaco, Edizione Scientifica. Vol. 34, Pg. 284, 1979.