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Substance Name: 8-Chlorotheophylline
RN: 85-18-7
UNII: GE2UA340FM
InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H7-Cl-N4-O2

Molecular Weight

  • 214.6113
 
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Names and Synonyms

Name of Substance

  • 8-Chlorotheophylline

Synonyms

  • 1,3-Dimethyl-8-chloroxanthine
  • 8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 8-Chlorotheophylline
  • EC 201-590-4
  • EINECS 201-590-4
  • NSC 6113
  • UNII-GE2UA340FM

Systematic Names

  • 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
  • 8-Chlorotheophylline
  • Theophylline, 8-chloro-

Registry Numbers

CAS Registry Number

  • 85-18-7

FDA UNII

  • GE2UA340FM

System Generated Number

  • 0000085187

Structure Descriptors

InChI

InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

InChIKey

RYIGNEOBDRVTHA-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 270mg/kg (270mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT
Acta Physiologica et Pharmacologica Neerlandica. Vol. 2, Pg. 63, 1951.
mouse LD50 oral 440mg/kg (440mg/kg)   Acta Physiologica et Pharmacologica Neerlandica. Vol. 2, Pg. 63, 1951.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 290 dec deg C   EXP
log P (octanol-water) -0.85 (none)   EXP
Water Solubility 6670 mg/L 25 EXP
Vapor Pressure 1.38E-09 mm Hg 25 EST
Henry's Law Constant 1.24E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.81E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.