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Substance Name: Probarbital
RN: 76-76-6
UNII: R87TF75S6O
InChIKey: HHLXJTDUHFBYAU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H14-N2-O3

Molecular Weight

  • 198.221
 
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Names and Synonyms

Name of Substance

  • Probarbital

Synonyms

  • 5-24-09-00159 (Beilstein Handbook Reference)
  • 5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Ethyl-5-isopropylbarbituric acid
  • BRN 0167241
  • Ethylisopropylbarbituric acid
  • Ipral
  • Irenal
  • Isopropyl ethyl barbituric acid
  • NSC 120742
  • Probarbital
  • Probarbitone
  • UNII-R87TF75S6O
  • Vasalgin

Systematic Names

  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)- (9CI)
  • Barbituric acid, 5-ethyl-5-isopropyl-

Registry Numbers

CAS Registry Number

  • 76-76-6

FDA UNII

  • R87TF75S6O

System Generated Number

  • 0000076766

Structure Descriptors

InChI

1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChIKey

HHLXJTDUHFBYAU-UHFFFAOYSA-N

Smiles

C1(C(NC(=O)NC1=O)=O)(C(C)C)CC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 24mg/kg (24mg/kg)   Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
rabbit LDLo intraperitoneal 110mg/kg (110mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 325, 1932.
rabbit LDLo intravenous 140mg/kg (140mg/kg)   Journal de Physiologie et de Pathologie Generale. Vol. 30, Pg. 364, 1932.
rabbit LDLo oral 150mg/kg (150mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 337, 1932.
rabbit LDLo subcutaneous 200mg/kg (200mg/kg)   Journal of the American Chemical Society. Vol. 45, Pg. 243, 1923.
rat LDLo intraperitoneal 110mg/kg (110mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 325, 1932.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 203 deg C   EXP
pKa Dissociation Constant 8.14 (none)   EXP
log P (octanol-water) 0.97 (none)   EXP
Water Solubility 1210 mg/L 25 EXP
Vapor Pressure 1.14E-10 mm Hg 25 EST
Henry's Law Constant 4.79E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.37E-11 cm3/molecule-sec 25 EST

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