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Substance Name: Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride
RN: 60452-14-4
InChIKey: QPUCQMFFYMYWCS-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H27-N5-O3.Cl-H

Molecular Weight

  • 421.9262
 
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Names and Synonyms

Synonyms

  • 7-(beta-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline hydrochloride
  • BZL

Systematic Name

  • Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride

Registry Numbers

CAS Registry Number

  • 60452-14-4

System Generated Number

  • 0060452144

Molecular Formulas

Molecular Formula

  • C20-H27-N5-O3.Cl-H

Molecular Formula Fragments

  • C20-H27-N5-O3
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C20H27N5O3.ClH/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14;/h7-11,16,26H,5-6,12-13H2,1-4H3;1H

InChIKey

QPUCQMFFYMYWCS-UHFFFAOYSA-N

Smiles

Cl.CCN(CC)CCn1c(nc2N(C)C(=O)N(C)C(=O)c12)C(O)c3ccccc3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 115mg/kg (115mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT
Toxicology and Applied Pharmacology. Vol. 7, Pg. 291, 1965.
mouse LD50 intravenous 30mg/kg (30mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Toxicology and Applied Pharmacology. Vol. 7, Pg. 291, 1965.
rat LD50 intraperitoneal 107mg/kg (107mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Toxicology and Applied Pharmacology. Vol. 7, Pg. 291, 1965.
rat LD50 oral 400mg/kg (400mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Toxicology and Applied Pharmacology. Vol. 7, Pg. 291, 1965.