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Substance Name: Picrolonic acid
RN: 550-74-3
UNII: AW40R29U5B
InChIKey: OVFUUSPKWADLNJ-UHFFFAOYSA-N

Note

  • Common lab reagent for alkaloids, amino acids & calcium; found mutagenic for Salmonella typhimurium.

Molecular Formula

  • C10-H8-N4-O5

Molecular Weight

  • 264.1962
 

Classification Code

  • Mutation Data
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Names and Synonyms

Name of Substance

  • Picrolonic acid

Synonyms

  • 3-Methyl-4-nitro-1-(p-nitrophenyl)-2-pyrazolin-5-one
  • BRN 0623723
  • EINECS 208-986-6
  • NSC 5049
  • Picrolonic acid
  • UNII-AW40R29U5B

Systematic Names

  • 2-Pyrazolin-5-one, 3-methyl-4-nitro-1-(p-nitrophenyl)-
  • 3-Methyl-4-nitro-1-p-nitrophenyl-5-pyrazolone
  • 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-
  • Picrolonic acid (VAN) (8CI)

Registry Numbers

CAS Registry Number

  • 550-74-3

FDA UNII

  • AW40R29U5B

Other Registry Number

  • 46972-75-2

System Generated Number

  • 0000550743

Structure Descriptors

InChI

1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3

InChIKey

OVFUUSPKWADLNJ-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1[N+](=O)[O-])c2ccc(cc2)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 116 deg C   EXP
log P (octanol-water) 2.440 (none)   EST
Water Solubility 9000 mg/L 17 EXP
Atmospheric OH Rate Constant 1.85E-12 cm3/molecule-sec 25 EST

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