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Substance Name: Mandelic acid, alpha-(3-methyl-1-butynyl)-, 3-quinuclidinyl ester
RN: 62869-66-3
InChIKey: IKFYWULJJZOMAD-UHFFFAOYSA-N

Molecular Formula

  • C20-H25-N-O3

Molecular Weight

  • 327.422
 
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Names and Synonyms

Synonyms

  • 3-Quinuclidyl phenyl(3-methyl-1-butynyl)glycolate
  • alpha-(3-Methyl-1-butynyl)mandelic acid 3-quinuclidinyl ester

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 62869-66-3

System Generated Number

  • 0062869663

Structure Descriptors

InChI

1S/C20H25NO3/c1-15(2)8-11-20(23,17-6-4-3-5-7-17)19(22)24-18-14-21-12-9-16(18)10-13-21/h3-7,15-16,18,23H,9-10,12-14H2,1-2H3

InChIKey

IKFYWULJJZOMAD-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 35mg/kg (35mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11371,