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Substance Name: 4-Piperidinenitrile, 1-(3-(p-fluorobenzoyl)propyl)-4-(o-methoxymethoxyphenyl)-, oxalate, hemihydrate
RN: 102071-42-1
InChIKey: DIODLTAHLQPNMB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H27-F-N2-O3.C2-H2-O4.1/2H2-O

Molecular Weight

  • 500.5201
 
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Names and Synonyms

  • 4-Piperidinenitrile, 1-(3-(p-fluorobenzoyl)propyl)-4-(o-methoxymethoxyphenyl)-, oxalate, hemihydrate

Registry Numbers

CAS Registry Number

  • 102071-42-1

System Generated Number

  • 0102071421

Molecular Formulas

Molecular Formula

  • C24-H27-F-N2-O3.C2-H2-O4.1/2H2-O

Molecular Formula Fragments

  • C2-H2-O4
  • C24-H27-F-N2-O3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C24H27FN2O3.C2H2O4/c1-29-18-30-23-7-3-2-5-21(23)24(17-26)12-15-27(16-13-24)14-4-6-22(28)19-8-10-20(25)11-9-19;3-1(4)2(5)6/h2-3,5,7-11H,4,6,12-16,18H2,1H3;(H,3,4)(H,5,6)

InChIKey

DIODLTAHLQPNMB-UHFFFAOYSA-N

Smiles

COCOc1ccccc1C2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)C#N.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 30mg/kg (30mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 15, Pg. 17, 1980.