Chemical Properties of Hyoscyamine (CAS 101-31-5)

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/t13?,14?,15?,16-/m0/s1

InChI Key

RKUNBYITZUJHSG-AUSYRVNMSA-N

Formula

C17H23NO3

SMILES

CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2

Molecular Weight¹

289.37

CAS

101-31-5

Other Names

• (-)-Atropine
• (S)-(-)-Hyoscyamine
• (S)-Atropine
• 1-Hyoscyamine
• 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol, (-)-tropate (ester)
• 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol, (-)-tropate (ester)
• Azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-
• Benzeneacetic acid, «alpha»-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-
• Benzeneacetic acid, «alpha»-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-
• Cystospaz
• Daturine
• Duboisine
• Hyocyamine
• L-Hyoscamine
• L-Hyoscyamine
• L-Tropine tropate
• Levsin
• Levsinex SR
• Tropic acid, (-)-, ester with tropine
• Tropic acid, 1«alpha»H,5«alpha»H-tropan-3«alpha»-yl ester, (-)-
• Tropic acid, 1«alpha»H,5«alpha»H-tropan-3«alpha»-yl ester, (-)-
• Tropine, (-)-tropate
• l-Atropine
• l-Hyopscyamine

• 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	0.7655		Relay (1.0) Calculated Property
ΔfG°	-85.79	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-507.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-1.72		Aq. Solubility Prediction
logPoct/wat	1.931		Crippen Calculated Property
McVol	228.200	ml/mol	McGowan Calculated Property
Pc	1807.66	kPa	Relay (1.0-beta) Calculated Property
Inp	[2125.00; 2210.00]
Inp	Outlier 2125.00		NIST
Inp	2174.00		NIST
Inp	2174.00		NIST
Inp	2146.00		NIST
Inp	2205.00		NIST
Inp	2168.00		NIST
Inp	2170.00		NIST
Inp	2146.00		NIST
Inp	2174.00		NIST
Inp	2170.00		NIST
Inp	2210.00		NIST
Inp	2170.00		NIST
Inp	2168.00		NIST
Inp	2192.00		NIST
Inp	2170.00		NIST
Inp	2174.00		NIST
Tboil	647.03	K	Relay (1.0) Calculated Property
Tc	937.57	K	Relay (1.0) Calculated Property
Tfus	442.63	K	Relay (1.0) Calculated Property
Vc	0.819	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Hyoscyamine.

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
• Aqueous Solubility Prediction 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.