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Substance Name: Benzenebutanoic acid, 4-(1-methylethyl)-3-nitro-gamma-oxo-
RN: 17981-64-5
InChIKey: LYFLGGZGTCNVQV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H15-N-O5

Molecular Weight

  • 265.263
 
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Names and Synonyms

Synonyms

  • 4-(1-Methylethyl)-3-nitro-gamma-oxobenzenebutanoic acid
  • Acide, (isopropyl-4 nitro-3 phenyl)-4 oxo-4 butyrique
  • Acide, (isopropyl-4 nitro-3 phenyl)-4 oxo-4 butyrique [French]
  • BRN 2294340
  • CB 849

Systematic Name

  • Benzenebutanoic acid, 4-(1-methylethyl)-3-nitro-gamma-oxo-

Registry Numbers

CAS Registry Number

  • 17981-64-5

System Generated Number

  • 0017981645

Structure Descriptors

InChI

1S/C13H15NO5/c1-8(2)10-4-3-9(7-11(10)14(18)19)12(15)5-6-13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)

InChIKey

LYFLGGZGTCNVQV-UHFFFAOYSA-N

Smiles

c1(cc(c(cc1)C(C)C)[N+](=O)[O-])C(CCC(=O)O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 1360, 1974.