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Substance Name: 8-Ethoxycaffeine
RN: 577-66-2
UNII: 271190XI98
InChIKey: LCYXNYNRVOBSHK-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C10-H14-N4-O3

Molecular Weight

  • 238.246
 
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Names and Synonyms

Name of Substance

  • 8-Ethoxycaffeine

Synonyms

  • 4-26-00-02727 (Beilstein Handbook Reference)
  • 8-Ethoxycaffeine
  • BRN 0384859
  • EOC
  • NSC 8812
  • UNII-271190XI98

Systematic Names

  • 1H-Purine-2,6-dione, 8-ethoxy-3,7-dihydro-1,3,7-trimethyl- (9CI)
  • 8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Caffeine, 8-ethoxy-

Registry Numbers

CAS Registry Number

  • 577-66-2

FDA UNII

  • 271190XI98

System Generated Number

  • 0000577662

Structure Descriptors

InChI

1S/C10H14N4O3/c1-5-17-9-11-7-6(12(9)2)8(15)14(4)10(16)13(7)3/h5H2,1-4H3

InChIKey

LCYXNYNRVOBSHK-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n1)OCC)c(n(C)c(n2C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04352,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.620 (none)   EST
Water Solubility 3000 mg/L 19 EXP
Atmospheric OH Rate Constant 4.44E-11 cm3/molecule-sec 25 EST

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