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Substance Name: Apoatropine
RN: 500-55-0
UNII: 3B4C10J0BP
InChIKey: WPUIZWXOSDVQJU-ZSHCYNCHSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H21-N-O2

Molecular Weight

  • 271.3579
 
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Names and Synonyms

Name of Substance

  • Apoatropine

Synonyms

  • 5-21-01-00228 (Beilstein Handbook Reference)
  • Apoatropin
  • Apoatropine
  • Apohyoscyamin
  • Apohyoscyamine
  • Atropamin
  • Atropamine
  • Atropyltropeine
  • Benzeneacetic acid, alpha-methylene-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-
  • BRN 0085429
  • EINECS 207-906-7
  • endo-alpha-Methylenebenzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
  • Tropine, atropate (ester)
  • UNII-3B4C10J0BP

Systematic Names

  • 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, atropate (ester)
  • Apoatropine
  • Benzeneacetic acid, alpha-methylene-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester

Registry Numbers

CAS Registry Number

  • 500-55-0

FDA UNII

  • 3B4C10J0BP

Other Registry Number

  • 78887-65-7

System Generated Number

  • 0000500550

Structure Descriptors

InChI

1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16+

InChIKey

WPUIZWXOSDVQJU-ZSHCYNCHSA-N

Smiles

CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(=C)c3ccccc3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 10400ug/kg (10.4mg/kg)   National Technical Information Service. Vol. PB85-203644,
mouse LD50 oral 160mg/kg (160mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 117, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 62 deg C   EXP
log P (octanol-water) 3.370 (none)   EST
Atmospheric OH Rate Constant 7.14E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.