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Substance Name: Isonipecotic acid, 1-(2-hydroxyethyl)-4-phenyl-, ethyl ester, benzilate (ester), hydrochloride
RN: 14170-92-4
InChIKey: WQKFEWLSHCXLMY-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H33-N-O5.Cl-H

Molecular Weight

  • 524.054
 
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Names and Synonyms

Synonyms

  • 1-(2-Hydroxyethyl)-4-phenylisonipecotic acid ethyl ester benzilate (ester) hydrochloride
  • 4-Piperidinecarboxylic acid, 1-(2-hydroxyethyl)-4-phenyl-, ethyl ester, benzilate HCl

Systematic Name

  • Isonipecotic acid, 1-(2-hydroxyethyl)-4-phenyl-, ethyl ester, benzilate (ester), hydrochloride

Registry Numbers

CAS Registry Number

  • 14170-92-4

System Generated Number

  • 0014170924

Molecular Formulas

Molecular Formula

  • C30-H33-N-O5.Cl-H

Molecular Formula Fragments

  • C30-H33-N-O5
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C30H33NO5.ClH/c1-2-35-27(32)29(24-12-6-3-7-13-24)18-20-31(21-19-29)22-23-36-28(33)30(34,25-14-8-4-9-15-25)26-16-10-5-11-17-26;/h3-17,34H,2,18-23H2,1H3;1H

InChIKey

WQKFEWLSHCXLMY-UHFFFAOYSA-N

Smiles

C1(c2ccccc2)(CC[NH+](CCOC(C(c2ccccc2)(c2ccccc2)O)=O)CC1)C(OCC)=O.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 450mg/kg (450mg/kg) BEHAVIORAL: ANALGESIA Journal of Medicinal Chemistry. Vol. 10, Pg. 627, 1967.