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Substance Name: Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate
RN: 111298-53-4
InChIKey: YPKFKGXBFMNJEE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H21-N5-O2.C6-H5-N-O2

Molecular Weight

  • 402.4524
 
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Names and Synonyms

Synonyms

  • 7-(2-(Diethylamino)ethyl)theophylline nicotinate
  • Nicotate de diethylaminoethyltheophylline
  • Nicotate de diethylaminoethyltheophylline [French]

Systematic Name

  • Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate

Registry Numbers

CAS Registry Number

  • 111298-53-4

System Generated Number

  • 0111298534

Molecular Formulas

Molecular Formula

  • C13-H21-N5-O2.C6-H5-N-O2

Molecular Formula Fragments

  • C13-H21-N5-O2
  • C6-H5-N-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C13H21N5O2.C6H5NO2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;8-6(9)5-2-1-3-7-4-5/h9H,5-8H2,1-4H3;1-4H,(H,8,9)

InChIKey

YPKFKGXBFMNJEE-UHFFFAOYSA-N

Smiles

CCN(CC)CCn1cnc2N(C)C(=O)N(C)C(=O)c12.OC(=O)c3cccnc3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 275mg/kg (275mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Therapie. Vol. 11, Pg. 725, 1956.