Benzoylecgonine

CAS Registry Number®

519-09-5
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CAS Name

Benzoylecgonine

Molecular Formula

C16H19NO4

Molecular Mass

289.33

Cite this Page

Benzoylecgonine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=519-09-5 (retrieved 2024-04-25) (CAS RN: 519-09-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    195 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

InChIKey

InChIKey=GVGYEFKIHJTNQZ-RFQIPJPRSA-N

SMILES

C(O)(=O)[C@@H]1[C@@]2(N(C)[C@](C[C@@H]1OC(=O)C3=CC=CC=C3)(CC2)[H])[H]

Canonical SMILES

O=C(OC1CC2N(C)C(CC2)C1C(=O)O)C=3C=CC=CC3

Other Names for this Substance

  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-
  • 1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, benzoate (ester)
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-
  • Ecgonine, benzoate
  • (1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

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