Chemical Properties of Benzoylecgonine

Benzoylecgonine

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+/m1/s1
InChI Key
GVGYEFKIHJTNQZ-CLRIEMFWSA-N
Formula
C16H19NO4
SMILES
CN1C2CCC1[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C2
Molecular Weight1
289.33
Other Names
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-
  • 1«alpha»H,5«alpha»H-Tropane-2«beta»-carboxylic acid, 3«beta»-hydroxy-, benzoate (ester)
  • o-Benzoyl-(-)-ecgonine
  • Ecgonine benzoate
  • Benzoylecogonine
  • 3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-
  • O-Benzoylecgonine
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Physical Properties

Property Value Unit Source
log10WS -1.68 Relay (1.0) Calculated Property
logPoct/wat 1.779 Crippen Calculated Property
McVol 215.680 ml/mol McGowan Calculated Property
Inp [2554.00; 2582.00]   Show Hide
Inp 2582.00 NIST
Inp 2554.00 NIST
Inp 2570.00 NIST
Inp 2554.00 NIST
Inp 2570.00 NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Allococaine. Pseudococaine. Cocaine. ETHYLBENZOYLECGONINE. Benzoylecgonine-TMS. m-Hydroxycocaine. Cinnamoylcocaine. 1-Methyl-4-piperidyl cyclopentylphenylglycolate. 1-Methyl-4-piperidyl cyclohexylphenylglycolate. Benzoylecgonine, tert-butyldimethylsilyl ester. Cyclopentyl-hydroxy-phenyl-acetic acid 1-methyl-pyrrolidin-3-yl ester. Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19«alpha»)-. Thymidine, 3'-O-TBDMS, 5'-O-cyclotetramethylene-isopropylsilyl. Thymidine, 3'-O-cyclotetramethylene-tertbutylsilyl, 5'-O-TBDMS. Thymidine, 3',5'-bis(O-TMTBSi).

Find more compounds similar to Benzoylecgonine.

Sources

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