Chemical Properties of Benzeneacetic acid, «alpha»-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo- (CAS 500-55-0)

Benzeneacetic acid, «alpha»-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-

InChI
InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3
InChI Key
WPUIZWXOSDVQJU-UHFFFAOYSA-N
Formula
C17H21NO2
SMILES
C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1
Molecular Weight1
271.35
CAS
500-55-0
Other Names
  • 1-«alpha»-H,5-«alpha»-H-Tropan-3-«alpha»-ol, atropate
  • Apoatropin
  • Apoatropine
  • Atropamin
  • Atropamine
  • Atropyltropeine
  • endo-«alpha»-Methylenebenzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
  • Tropic acid, 3-«alpha»-tropanyl ester
  • Tropine, atropate
  • Apohyoscyamin
  • Apohyoscyamine
  • Benzeneacetic acid, «alpha»-methylene-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
  • 1-«alpha»-5H«alpha»-Tropan-3«alpha»-ol, atropate (ester)
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Physical Properties

Property Value Unit Source
IE 7.88 eV Relay (1.0) Calculated Property
log10WS -2.25 Relay (1.0) Calculated Property
logPoct/wat 2.868 Crippen Calculated Property
McVol 218.030 ml/mol McGowan Calculated Property
Inp [2028.00; 2105.30]   Show Hide
Inp 2105.30 NIST
Inp 2028.00 NIST
Inp 2050.00 NIST
Inp 2028.00 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 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

N-Acetyl Norapoatropine. Norapoatropine. Aposcopolamine. 6-Hydroxyapoatropine. Homatropine. Phenylacetylscopine. 3«alpha»-Phenylacetoxytropane. 3«beta»-Phenylacetoxytropane. DL-Homatropine, trimethylsilyl ether. DL-Homatropine, methyl ether. EUCATROPINE. 3-Phenylacetoxy-6,7-epoxynortropane. 3.beta.-Feruloyloxytropane. Tropate, TMS. Benzeneacetic acid, «alpha»-[[(trimethylsilyl)oxy]methyl]-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl ester, [7(S)-(1«alpha»,2«beta»,4«beta»,5«alpha»,7«beta»)]-.

Find more compounds similar to Benzeneacetic acid, «alpha»-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-.

Sources

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