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

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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7779		Relay (1.0) Calculated Property
ΔfG°	-164.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-539.32	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	108.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-1.90		Relay (1.0) Calculated Property
logPoct/wat	0.918		Crippen Calculated Property
McVol	223.210	ml/mol	McGowan Calculated Property
Pc	1740.71	kPa	Relay (1.0-beta) Calculated Property
Inp	[2261.00; 2395.40]
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	2286.00		NIST
Inp	2280.00		NIST
Tboil	649.05	K	Relay (1.0) Calculated Property
Tc	961.52	K	Relay (1.0) Calculated Property
Tfus	455.74	K	Relay (1.0) Calculated Property
Vc	0.851	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Scopolamine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.