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Substance Name: Mandelic acid, alpha-cyclohexyl-, 1-methyl-3-piperidyl ester, hydrochloride
RN: 36616-48-5
InChIKey: LBKCCRHBZAWYOP-UHFFFAOYSA-N

Molecular Formula

  • C20-H29-N-O3.Cl-H

Molecular Weight

  • 367.914
 
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Names and Synonyms

Synonyms

  • 1-Methyl-3-piperidyl alpha-cyclohexylmandelate hydrochloride
  • NSC 172243

Systematic Names

  • Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 1-methyl-3-piperidinyl ester, hydrochloride (VAN) (9CI)
  • Mandelic acid, alpha-cyclohexyl-, 1-methyl-3-piperidyl ester, hydrochloride

Registry Numbers

CAS Registry Number

  • 36616-48-5

System Generated Number

  • 0036616485

Molecular Formulas

Molecular Formula

  • C20-H29-N-O3.Cl-H

Molecular Formula Fragments

  • C20-H29-N-O3
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C20H29NO3.ClH/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17-18,23H,3,6-8,11-15H2,1H3;1H

InChIKey

LBKCCRHBZAWYOP-UHFFFAOYSA-N

Smiles

c1([C@@](C2CCCCC2)(C(O[C@@H]2C[N@@H+](CCC2)C)=O)O)ccccc1.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 44mg/kg (44mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00047,