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Substance Name: Butallylonal [NF]
RN: 1142-70-7
UNII: H223WHY93B
InChIKey: FWZMBTIUIQUJFF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H15-Br-N2-O3

Molecular Weight

  • 303.1545
 
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Names and Synonyms

Name of Substance

  • Butallylonal [NF]

Synonyms

  • 5-(2'-Bromoallyl)-5-(1'-methyl-n-propyl)barbituric acid
  • 5-(2-Bromallyl)-5-sec-butylbarbitursaeure
  • 5-(2-Bromo-2-propenyl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-(2-Bromoallyl)-5-sec-butylbarbituric acid
  • 5-24-09-00231 (Beilstein Handbook Reference)
  • 5-sec-Butyl-5-(beta-bromoallyl)barbituric acid
  • BRN 0249332
  • Butallylonal
  • Butyl-bromallyl-barbitursaeure
  • Butylalylonal
  • EINECS 214-537-5
  • Pernocton
  • Pernoston
  • Sonbutal
  • UNII-H223WHY93B

Systematic Names

  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylpropyl)- (9CI)
  • 5-(2-Bromoallyl)-5-(1-methylpropyl)-1H,3H,5H-pyrimidine-2,4,6-trione
  • Barbituric acid, 5-(2-bromoallyl)-5-sec-butyl-

Registry Numbers

CAS Registry Number

  • 1142-70-7

FDA UNII

  • H223WHY93B

System Generated Number

  • 0001142707

Structure Descriptors

InChI

1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)

InChIKey

FWZMBTIUIQUJFF-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 150mg/kg (150mg/kg)   Physiological Reviews. Vol. 19, Pg. 472, 1939.
mammal (species unspecified) LDLo oral 350mg/kg (350mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 42, Pg. 253, 1931.
mouse LDLo subcutaneous 150mg/kg (150mg/kg)   J.D. Riedel-E. de Haen A.-G., Laboratory. Vol. #3850,
rabbit LDLo intraperitoneal 75mg/kg (75mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 41, Pg. 465, 1931.
rabbit LDLo intravenous 70mg/kg (70mg/kg)   J.D. Riedel-E. de Haen A.-G., Laboratory. Vol. #3850,
rabbit LDLo oral 350mg/kg (350mg/kg)   J.D. Riedel-E. de Haen A.-G., Laboratory. Vol. #3850,
rabbit LDLo subcutaneous 160mg/kg (160mg/kg)   J.D. Riedel-E. de Haen A.-G., Laboratory. Vol. #3850,
rat LD50 subcutaneous 90mg/kg (90mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 152, Pg. 341, 1930.
rat LDLo intraperitoneal 65mg/kg (65mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 325, 1932.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 131.5 deg C   EXP
log P (octanol-water) 2.2 (none)   EXP
Water Solubility 156 mg/L 25 EST
Vapor Pressure 1.91E-12 mm Hg 25 EST
Henry's Law Constant 1.25E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.98E-11 cm3/molecule-sec 25 EST

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