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Substance Name: Mandelic acid, alpha-(3-methyl-1-pentynyl)-, 3-quinuclidinyl ester
RN: 101711-10-8
InChIKey: ILCDYUPSRCDDOW-UHFFFAOYSA-N

Molecular Formula

  • C21-H27-N-O3

Molecular Weight

  • 341.448
 
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Names and Synonyms

Synonyms

  • 3-Quinuclidyl phenyl(3-methyl-1-pentynyl)glycolate A
  • 3-Quinuclidyl phenyl(3-methyl-1-pentynyl)glycolate B

Systematic Name

  • Mandelic acid, alpha-(3-methyl-1-pentynyl)-, 3-quinuclidinyl ester

Registry Numbers

CAS Registry Number

  • 101711-10-8

System Generated Number

  • 0101711108

Structure Descriptors

InChI

1S/C21H27NO3/c1-3-16(2)9-12-21(24,18-7-5-4-6-8-18)20(23)25-19-15-22-13-10-17(19)11-14-22/h4-8,16-17,19,24H,3,10-11,13-15H2,1-2H3

InChIKey

ILCDYUPSRCDDOW-UHFFFAOYSA-N

Smiles

c1([C@@](C(O[C@@H]2C3CCN(C2)CC3)=O)(C#C[C@@H](CC)C)O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11844,