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Substance Name: 5-Ethyl-5-(3'-methylbut-2'-enyl)barbituric acid
RN: 21149-88-2
InChIKey: VDVCBHJNKZNXKT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H16-N2-O3

Molecular Weight

  • 224.2584
 
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Names and Synonyms

Name of Substance

  • 5-Ethyl-5-(3'-methylbut-2'-enyl)barbituric acid

Synonyms

  • 4-24-00-02001 (Beilstein Handbook Reference)
  • 5-Ethyl-5-(3-methyl-2-butenyl)barbituric acid
  • BRN 0199837

Systematic Names

  • 5-Ethyl-5-(3-methyl-2-butenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • Barbituric acid, 5-ethyl-5-(3-methyl-2-butenyl)-

Registry Numbers

CAS Registry Number

  • 21149-88-2

Related Registry Number

  • 21149-87-1 (hydrochloride salt)

System Generated Number

  • 0021149882

Structure Descriptors

InChI

1S/C11H16N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h5H,4,6H2,1-3H3,(H2,12,13,14,15,16)

InChIKey

VDVCBHJNKZNXKT-UHFFFAOYSA-N

Smiles

CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 22mg/kg (22mg/kg)   Annales Pharmaceutiques Francaises. Vol. 9, Pg. 283, 1951.
mouse LD50 intravenous 12500ug/kg (12.5mg/kg)   Annales Pharmaceutiques Francaises. Vol. 9, Pg. 283, 1951.
mouse LD50 oral 30mg/kg (30mg/kg)   Annales Pharmaceutiques Francaises. Vol. 9, Pg. 283, 1951.
rat LD50 intramuscular 27mg/kg (27mg/kg)   Annales Pharmaceutiques Francaises. Vol. 9, Pg. 283, 1951.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.73 (none)   EXP
Water Solubility 1090 mg/L 25 EST
Vapor Pressure 1.27E-11 mm Hg 25 EST
Henry's Law Constant 8.76E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.66E-11 cm3/molecule-sec 25 EST

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