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Substance Name: Cyclohexaneacetic acid, alpha-methyl-alpha-phenyl-, 2-(diethylamino)ethyl ester, citrate, hydrate (1:1:1)
RN: 27722-06-1
InChIKey: JOJISMFMYAQGPC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H33-N-O2.C6-H8-O7.H2-O

Molecular Weight

  • 523.619
 
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Names and Synonyms

Synonym

  • alpha-Methyl-alpha-phenyl-cyclohexaneacetic acid 2-(diethylamino)ethyl ester citrate hydrate

Systematic Name

  • Cyclohexaneacetic acid, alpha-methyl-alpha-phenyl-, 2-(diethylamino)ethyl ester, citrate, hydrate (1:1:1)

Registry Numbers

CAS Registry Number

  • 27722-06-1

System Generated Number

  • 0027722061

Molecular Formulas

Molecular Formula

  • C21-H33-N-O2.C6-H8-O7.H2-O

Molecular Formula Fragments

  • C21-H33-N-O2
  • C6-H8-O7
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H33NO2.C6H8O7/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

JOJISMFMYAQGPC-UHFFFAOYSA-N

Smiles

C1(CCCCC1)[C@@](C(=O)OCCN(CC)CC)(c1ccccc1)C.C(CC(O)(C(=O)O)CC(=O)O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 227mg/kg (227mg/kg)   Pharmaceutical Chemistry Journal Vol. 4, Pg. 7, 1970.