Chemical Properties of Cocaine (CAS 50-36-2)

Cocaine

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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
InChI Key
ZPUCINDJVBIVPJ-PFSRBDOWSA-N
Formula
C17H21NO4
SMILES
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
Molecular Weight1
303.35
CAS
50-36-2
Other Names
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(exo,exo)]-
  • 1«alpha»H,5«alpha»H-Tropane-2«beta»-carboxylic acid, 3«beta»-hydroxy-, methyl ester, benzoate (ester)
  • L-Cocaine
  • Benzoylmethylecgonine
  • Ecgonine, methyl ester, benzoate (ester)
  • Neurocaine
  • 2«beta»-Carbomethoxy-3«beta»-benzoyloxytropane
  • 2«beta»-Tropanecarboxylic acid, 3«beta»-hydroxy-, methyl ester, benzoate (ester)
  • 1-«alpha»-H,5-«alpha»-H-Tropane-2-«beta»-carboxylic acid, 3-«beta»-hydroxy-, methyl ester, benzoate
  • Bernice
  • Bernies
  • Burese
  • Cecil
  • Cholly
  • Coke
  • Corine
  • Ecgonine, methyl ester, benzoate
  • Eritroxilina
  • Erytroxylin
  • Girl
  • Gold dust
  • Happy dust
  • Kokain
  • Kokan
  • Kokayeen
  • Methyl 3-«beta»-hydroxy-1-«alpha»-H,5-«alpha»-H-tropane-2-«beta»-carboxylate benzoate
  • Star dust
  • 2-«beta»-Tropanecarboxylic acid, 3-«beta»-hydroxy-, methyl ester, benzoate
  • 3-Tropanylbenzoate-2-carboxylic acid methyl ester
  • Methyl 3«beta»-hydroxy-1«alpha»H,5«alpha»H-tropane-2«beta»-carboxylate benzoate (ester)
  • 3«beta»-Hydroxy-2«beta»-tropanecarboxylic acid methyl ester, benzoate
  • 2-Methyl-3«beta»-hydroxy-1«alpha»H,5«alpha»H-tropane-2«beta»-carboxylate benzoate (ester)
  • (1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate
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Physical Properties

Property Value Unit Source
log10WS -2.80 Crippen Calculated Property
logPoct/wat 1.868 Crippen Calculated Property
McVol 229.770 ml/mol McGowan Calculated Property
Inp [2161.00; 2235.00]   Show Hide
Inp 2177.00 NIST
Inp 2184.00 NIST
Inp 2185.00 NIST
Inp Outlier 2233.00 NIST
Inp 2200.00 NIST
Inp Outlier 2235.00 NIST
Inp 2180.00 NIST
Inp 2191.00 NIST
Inp 2180.00 NIST
Inp 2186.00 NIST
Inp 2175.00 NIST
Inp 2176.00 NIST
Inp 2175.00 NIST
Inp 2161.00 NIST
Inp 2190.00 NIST
Inp 2179.00 NIST
Inp 2187.00 NIST
Inp 2187.00 NIST
Inp 2187.00 NIST
Inp 2163.00 NIST
Inp 2161.00 NIST
Inp 2175.00 NIST
Inp 2176.00 NIST
Inp 2190.00 NIST
Inp 2187.00 NIST
Inp 2187.00 NIST
Inp 2182.00 NIST
Inp 2179.00 NIST
Inp 2179.00 NIST
Inp 2179.00 NIST
Inp 2178.00 NIST
Inp 2178.00 NIST
Inp 2180.00 NIST
Inp 2182.00 NIST
Inp 2179.00 NIST
Inp 2180.00 NIST
Inp Outlier 2233.00 NIST
Inp 2187.00 NIST
Inp 2186.00 NIST
Inp 2190.00 NIST
Inp 2187.00 NIST
Inp 2175.00 NIST
Inp 2179.00 NIST
Inp 2191.00 NIST
Inp 2177.00 NIST
Inp Outlier 2235.00 NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔsubH 112.30 ± 2.80 kJ/mol 304.00 NIST

Similar Compounds

Pseudococaine. Allococaine. 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-. m-Hydroxycocaine. Benzoylecgonine. Benzoylecgonine-TMS. Propionylecgonine methyl ester. Benzoylecgonine, tert-butyldimethylsilyl ester. Cinnamoylcocaine. Benzoylnorecgonine, trimethylsilyl ester. Mandelic acid, «alpha»-cyclopentyl-, 1-methyl-4-piperidyl ester. 1-Methyl-4-piperidyl cyclohexylphenylglycolate. Cyclopentyl-hydroxy-phenyl-acetic acid 1-methyl-pyrrolidin-3-yl ester. Thymidine, 3'-O-TMS, 5'-O-cyclotetramethylene-isopropylsilyl. 5-Methyluridine, 2',3',5'-tris-O-TBDMS.

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Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.