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Substance Name: Cyclohexanevaleric acid, alpha,2,2,6-tetramethyl-beta-cyano-, sodium salt
RN: 57272-27-2
InChIKey: MQHRFSXFSWYJHL-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H26-N-O2.Na

Molecular Weight

  • 287.3764
 
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Names and Synonyms

Synonyms

  • beta-Cyano-2,2,6-trimethylcyclohexylbutanecarboxylic acid sodium salt
  • Cyclohexanepentanoic acid, beta-cyano-alpha,2,2,6-tetramethyl-, sodium salt
  • Sodium salt of alpha,2,2,6-tetramethyl-beta-cyanocyclohexanevaleric acid

Systematic Name

  • Cyclohexanevaleric acid, alpha,2,2,6-tetramethyl-beta-cyano-, sodium salt

Registry Numbers

CAS Registry Number

  • 57272-27-2

System Generated Number

  • 0057272272

Molecular Formulas

Molecular Formula

  • C16-H26-N-O2.Na

Molecular Formula Fragments

  • C16-H26-N-O2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C16H27NO2.Na/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19;/h11-14H,5-9H2,1-4H3,(H,18,19);/q;+1/p-1

InChIKey

MQHRFSXFSWYJHL-UHFFFAOYSA-M

Smiles

CC1CCCC(C1CCC(C#N)C(C)C(=O)[O-])(C)C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 95mg/kg (95mg/kg)   Polish Journal of Pharmacology and Pharmacy. Vol. 27, Pg. 399, 1975.