Chemical Properties of Scopolamine (CAS 51-34-3)

Scopolamine

InChI
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13?,14?,15-,16+
InChI Key
STECJAGHUSJQJN-MBBCWDQXSA-N
Formula
C17H21NO4
SMILES
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
Molecular Weight1
303.35
CAS
51-34-3
Other Names
  • Benzeneacetic acid, «alpha»-(hydroxymethyl)-, 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»)]-
  • 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol, 6«beta»,7«beta»-epoxy-, (-)-tropate (ester)
  • (-)-Hyoscine
  • Atrochin
  • Atroquin
  • Hyosceine
  • Hyoscine
  • Scopine tropate
  • Skopolamin
  • SEE
  • 6,7-Epoxytropine tropate
  • 6-«beta»,7-«beta»-Epoxy-3-«alpha»-tropanyl S-(-)-tropate
  • Epoxytropine tropate
  • Hyosol
  • Oscine
  • 3-Oxa-9-azatricyclo(3.3.1.O(2,4))nonan-7-ol, 9-methyl-, tropate
  • Tropic acid, ester with scopine
  • Tropic acid, 9-methyl-3-oxa-9-azatricyclo(3.3.1.O(2,4))non-7-yl ester
  • 9-Methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]nonan-7-ol (-)-tropate
  • l-Scopolamine
  • Transderm-Scop
  • 6«beta»,7«beta»-Epoxy-1«alpha»H,5«alpha»H-tropan-3«alpha»-ol (-)-tropate (ester)
  • Scop
  • Scopoderm-TTS
  • Transcop
  • (-)-Scopolamine
  • Scopine (-)-tropate
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Physical Properties

Property Value Unit Source
log10WS -1.90 Relay (1.0) Calculated Property
logPoct/wat 0.918 Crippen Calculated Property
McVol 223.210 ml/mol McGowan Calculated Property
Inp [2261.00; 2395.40]   Show Hide
Inp 2315.00 NIST
Inp 2263.00 NIST
Inp 2310.00 NIST
Inp 2280.00 NIST
Inp 2286.00 NIST
Inp 2261.00 NIST
Inp 2315.00 NIST
Inp Outlier 2395.40 NIST
Inp 2303.00 NIST
Inp 2290.00 NIST
Inp 2320.00 NIST
Inp 2292.00 NIST
Inp 2303.00 NIST
Inp 2280.00 NIST
Inp 2286.00 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

Methylscopolamine. Aposcopolamine. 3-(2'-Hydroxytropoyloxy)-6,7-epoxytropane. 6-Tigloyloxyhyoscyamine. Norscopolamine. Aponorscopolamine. Tropic acid, 6-hydroxy-3-tropanyl ester. 3-Hydroxy-2-phenyl-propionic acid 6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester. 6«beta»-Hydroxyhyoscyamine. 6-(2-Methylbutyryloxy)-hyoscyamine. 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»)]-. 3-Tropoyloxy-6-acetoxytropane. Tropate, TMS. 5-Methyluridine, 2',3',5'-tris-O-TBDMS. Thymidine, 3'-O-TBDMS, 5'-O-cyclotetramethylene-tertbutylsilyl.

Find more compounds similar to Scopolamine.

Sources

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