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Substance Name: Mandelic acid, alpha-(1-butynyl)-, 3-alpha-tropanyl ester
RN: 101756-52-9
InChIKey: CPSOCUUSNHHZOV-UHFFFAOYSA-N

Molecular Formula

  • C20-H25-N-O3

Molecular Weight

  • 327.422
 
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Names and Synonyms

Synonyms

  • 3-alpha-Tropanyl phenyl(1-butynyl)glycolate
  • alpha-(1-Butynyl)mandelic acid 3-alpha-tropanyl ester

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 101756-52-9

System Generated Number

  • 0101756529

Structure Descriptors

InChI

1S/C20H25NO3/c1-3-4-12-20(23,15-8-6-5-7-9-15)19(22)24-18-13-16-10-11-17(14-18)21(16)2/h5-9,16-18,23H,3,10-11,13-14H2,1-2H3

InChIKey

CPSOCUUSNHHZOV-UHFFFAOYSA-N

Smiles

c1([C@@](C(OC2C[C@@H]3N(C)[C@@H](C2)CC3)=O)(C#CCC)O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 25mg/kg (25mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11583,