Chemical Properties of Ecgonine (CAS 481-37-8)

Ecgonine

InChI
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1
InChI Key
PHMBVCPLDPDESM-RLXKETGRSA-N
Formula
C9H15NO3
SMILES
CN1C2CCC1C(C(=O)O)C(O)C2
Molecular Weight1
185.22
CAS
481-37-8
Other Names
  • 1«alpha»H,5«alpha»H-Tropane-2«beta»-carboxylic acid, 3«beta»-hydroxy-
  • 1«alpha»H,5«alpha»H-Tropane-2«beta»-carboxylic acid, 3«beta»-hydroxy-
  • 3«beta»-Hydroxy-2«beta»-tropanecarboxylic acid
  • 3«beta»-Hydroxy-2«beta»-tropanecarboxylic acid
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, (2-endo,3-exo)-
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, [1R-(exo,exo)]-
  • Ekgonin
  • L-ecgonine
  • [1R*-(Exo,exo)]-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
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Physical Properties

Property Value Unit Source
ω 0.6804 Relay (1.0) Calculated Property
ΔfG° -279.39 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -579.74 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 112.70 kJ/mol Relay (1.0) Calculated Property
IE 8.53 eV Relay (1.0) Calculated Property
log10WS -0.02 Aq. Solubility Prediction
logPoct/wat -0.085 Crippen Calculated Property
McVol 139.240 ml/mol McGowan Calculated Property
Pc 3139.47 kPa Relay (1.0-beta) Calculated Property
Tboil 556.17 K Relay (1.0) Calculated Property
Tc 845.94 K Relay (1.0) Calculated Property
Tfus 491.80 K Relay (1.0) Calculated Property
Vc 0.491 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

Methyl ecgonine. Ecgonine ethyl ester. Benzoylecgonine. Ecgonine, trimethylsilyl ether, trimethylsilyl ester. Ecgonine methyl ester, trimethylsilyl ether. Allococaine. Pseudococaine. Cocaine. Ecgonine ethyl ester, trimethylsilyl ether. Propionylecgonine methyl ester. Benzoylecgonine-TMS. Cinnamoylcocaine. m-Hydroxycocaine. 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-. Diphenyl-(3-hydroxy-2-tropanyl)-carbinol.

Find more compounds similar to Ecgonine.

Sources

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