Chemical Properties of Atropine (CAS 51-55-8)

Atropine

InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChI Key
RKUNBYITZUJHSG-UHFFFAOYSA-N
Formula
C17H23NO3
SMILES
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
Molecular Weight1
289.37
CAS
51-55-8
Other Names
  • (+,-)-Tropyl tropate
  • (.+/-.)-Atropine
  • (.+/-.)-Hyoscyamine
  • (.+/-.)-Tropyl tropate
  • (±)-Atropine
  • (±)-Hyoscyamine
  • 1-«alpha»-H,5-«alpha»-H-Tropan-3-«alpha»-ol (.+/-.)-tropate
  • 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol (.+/-.)-tropate (ester)
  • 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol (±)-tropate
  • 2-Phenylhydracrylic acid 3-«alpha»-tropanyl ester
  • 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
  • Atropin
  • Atropin-flexiolen
  • Atropina
  • Atropinol
  • Atropisol
  • Benzeneacetic acid, «alpha»-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
  • Benzeneacetic acid, «alpha»-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-
  • Benzeneacetic acid, «alpha»-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(±)-
  • DL-Hyoscyamine
  • DL-Tropanyl 2-hydroxy-1-phenylpropionate
  • DL-Tropyl tropate
  • Eyesules
  • Isopto-atropine
  • Tropic acid, 3-«alpha»-tropanyl ester
  • Tropic acid, ester with tropine
  • Tropine tropate
  • «alpha»-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
  • «alpha»-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-
  • «alpha»-(hydroxymethyl)-benzene acetic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (atropine)
  • «beta»-Phenyl-«gamma»-oxypropionsaeure-tropyl-ester
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Physical Properties

Property Value Unit Source
IE 8.04 eV Relay (1.0) Calculated Property
log10WS -1.58 Aq. Solubility Prediction
logPoct/wat 1.931 Crippen Calculated Property
McVol 228.200 ml/mol McGowan Calculated Property
Inp [2145.00; 2202.00]   Show Hide
Inp 2175.00 NIST
Inp 2194.00 NIST
Inp 2184.00 NIST
Inp 2145.00 NIST
Inp 2183.00 NIST
Inp 2169.00 NIST
Inp 2147.00 NIST
Inp 2200.00 NIST
Inp 2169.00 NIST
Inp 2199.00 NIST
Inp 2147.00 NIST
Inp 2169.00 NIST
Inp 2202.00 NIST
Inp 2202.00 NIST
Inp 2169.00 NIST
Inp 2175.00 NIST
Inp 2147.00 NIST
Inp 2145.00 NIST
Inp 2199.00 NIST
Inp 2169.00 NIST
Inp 2199.00 NIST
Tfus 386.90 K Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH 35.50 kJ/mol 388.50 NIST

Similar Compounds

Hyoscyamine. Atropine formate. Atropine acetate. N-Acetyl noratropine. Noratropine. 6-(2-Methylbutyryloxy)-hyoscyamine. 6,7-Dehydrohyoscyamine. 3-Tropoyloxy-6-acetoxytropane. 6«beta»-Hydroxyhyoscyamine. 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. 3-(2'-Hydroxytropoyloxy)-tropane. 6-Tigloyloxyhyoscyamine. Benzeneacetic acid, «alpha»-[[(trimethylsilyl)oxy]methyl]-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-(.+/-.)-. Scopolamine.

Find more compounds similar to Atropine.

Sources

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