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Substance Name: 1-Ethyltheobromine
RN: 39832-36-5
UNII: 9T24XXI18T
InChIKey: KRVVZPXPQUPXJE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N4-O2

Molecular Weight

  • 208.2198
 
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Names and Synonyms

Name of Substance

  • 1-Ethyltheobromine

Synonyms

  • 1-Ethyl theobromine
  • 1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • 1-Ethyl-3,7-dimethyl-xanthine
  • 1-Ethyltheobromine
  • 5-26-13-00562 (Beilstein Handbook Reference)
  • BRN 0225307
  • NSC 515486
  • UNII-9T24XXI18T

Systematic Names

  • 1H-Purine-2,6-dione, 1-ethyl-3,7-dihydro-3,7-dimethyl- (9CI)
  • Theobromine, 1-ethyl-

Registry Numbers

CAS Registry Number

  • 39832-36-5

FDA UNII

  • 9T24XXI18T

System Generated Number

  • 0039832365

Structure Descriptors

InChI

1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3

InChIKey

KRVVZPXPQUPXJE-UHFFFAOYSA-N

Smiles

CCn1c(=O)c2c(ncn2C)n(c1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 61mg/kg (61mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.650 (none)   EST
Water Solubility 3.98E+04 mg/L 30 EXP
Atmospheric OH Rate Constant 2.29E-11 cm3/molecule-sec 25 EST

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