Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate
RN: 64048-72-2
InChIKey: NNADEMKNXDZEKW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H29-N-O2.Cl-H.1/2H2-O

Molecular Weight

  • 363.926
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 3-Tropanyl 4'-tert-butylatropate hydrochloride hemihydrate
  • 4'-tert-Butylatropic acid, 3-tropanyl ester, hydrochloride, hemihydrate

Systematic Name

  • Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate

Registry Numbers

CAS Registry Number

  • 64048-72-2

System Generated Number

  • 0064048722

Molecular Formulas

Molecular Formula

  • C21-H29-N-O2.Cl-H.1/2H2-O

Molecular Formula Fragments

  • C21-H29-N-O2
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H29NO2.ClH/c1-14(15-6-8-16(9-7-15)21(2,3)4)20(23)24-19-12-17-10-11-18(13-19)22(17)5;/h6-9,17-19H,1,10-13H2,2-5H3;1H

InChIKey

NNADEMKNXDZEKW-UHFFFAOYSA-N

Smiles

[NH+]1([C@@H]2CC(OC(C(c3ccc(C(C)(C)C)cc3)=C)=O)C[C@@H]1CC2)C.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 128mg/kg (128mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 477, 1969.