Cocaine

CAS Registry Number®

50-36-2

CAS Name

Cocaine

Molecular Formula

C17H21NO4

Molecular Mass

303.35

Cite this Page

Cocaine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=50-36-2 (retrieved 2024-11-21) (CAS RN: 50-36-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    187 °C @ Press: 0.1 Torr

  • Melting Point (1)

    98 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

InChIKey

InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N

SMILES

C(OC)(=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)OC)C=3C=CC=CC3

Other Names for this Substance

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

View All

Deleted or Replaced CAS Registry Numbers

60269-50-3

CAS INSIGHTSTM
Targeted protein degrader structure, illustration