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Substance Name: Phenylbutazone trimethylgallate
RN: 16006-74-9
InChIKey: LAVQJQXAUQINRC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H30-N2-O6

Molecular Weight

  • 502.564
 
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Names and Synonyms

Name of Substance

  • Phenylbutazone trimethylgallate

Synonyms

  • 3,4,5-Trimethoxybenzoate de phenylbutazone
  • 3,4,5-Trimethoxybenzoate de phenylbutazone [French]
  • 3,4,5-Trimethoxybenzoic acid ester with 4-butyl-1,2-diphenyl-3-hydroxy-3-pyrazolin-5-one
  • Benzoic acid, 3,4,5-trimethoxy-, 4-butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl ester
  • BRN 0870070
  • EINECS 240-138-0
  • LH 150
  • LH-150
  • Megazone
  • Phenylbutazone trimethoxybenzoate
  • Phenylbutazone trimethylgallate
  • Phenylbutazone trimethylgallic ester

Systematic Names

  • 3-Pyrazolin-5-one, 4-butyl-3-hydroxy-1,2-diphenyl-, 3,4,5-trimethoxybenzoate (ester)
  • 4-Butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl 3,4,5-trimethoxybenzoate
  • Benzoic acid, 3,4,5-trimethoxy-, ester with 4-butyl-1,2-diphenyl-3-hydroxy-3-pyrazolin-5-one

Registry Numbers

CAS Registry Number

  • 16006-74-9

System Generated Number

  • 0016006749

Structure Descriptors

InChI

1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3

InChIKey

LAVQJQXAUQINRC-UHFFFAOYSA-N

Smiles

CCCCc1c(=O)n(n(c1OC(=O)c2cc(c(c(c2)OC)OC)OC)c3ccccc3)c4ccccc4

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3gm/kg (3000mg/kg)   Chimica Therapeutica. Vol. 2, Pg. 272, 1967.