Chemical Properties of Quinine (CAS 130-95-0)

InChI

InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3

InChI Key

LOUPRKONTZGTKE-UHFFFAOYSA-N

Formula

C20H24N2O2

SMILES

C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12

Molecular Weight¹

324.42

CAS

130-95-0

Other Names

• (-)-Quinine
• (8.alpha.,9R)-6'-methoxycinchonan-9-ol
• (8S,9R)-6'-Methoxycinchonan-9-ol
• (8S,9R)-Quinine
• (R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol
• 2-Quinuclidinemethanol, «alpha»-(6-methoxy-4-quinolyl)-5-vinyl-
• 2-Quinuclidinemethanol, «alpha»-(6-methoxy-4-quinolyl)-5-vinyl-
• 6'-Methoxycinchonidine
• 6'-Methoxycinchonine
• 6-Methoxycinchonine
• Chinin
• Chinine
• Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
• Cinchonan-9-ol, 6'-methoxy-, (8«alpha»,9R)-
• Cinchonan-9-ol, 6'-methoxy-, (8«alpha»,9R)-
• NSC 192949
• «alpha»-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol
• «alpha»-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol

• 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	0.7614		Relay (1.0) Calculated Property
ΔfG°	235.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-67.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	133.51	kJ/mol	Relay (1.0) Calculated Property
IE	7.78	eV	Relay (1.0) Calculated Property
log10WS	-2.79		Aq. Solubility Prediction
logPoct/wat	3.173		Crippen Calculated Property
McVol	255.120	ml/mol	McGowan Calculated Property
Pc	1622.02	kPa	Relay (1.0-beta) Calculated Property
Inp	[2755.00; 2825.00]
Inp	2815.00		NIST
Inp	2820.00		NIST
Inp	2796.00		NIST
Inp	2760.00		NIST
Inp	2825.00		NIST
Inp	2820.00		NIST
Inp	2755.00		NIST
Inp	2797.00		NIST
Inp	2773.00		NIST
Inp	2773.00		NIST
Inp	2800.00		NIST
Inp	2798.00		NIST
Inp	2803.00		NIST
Inp	2755.00		NIST
Inp	2825.00		NIST
Inp	2797.00		NIST
Inp	2797.00		NIST
Inp	2803.00		NIST
Inp	2815.00		NIST
Inp	2797.00		NIST
Inp	2798.00		NIST
Tboil	719.07	K	Relay (1.0) Calculated Property
Tc	1020.30	K	Relay (1.0) Calculated Property
Tfus	481.17	K	Relay (1.0) Calculated Property
Vc	0.899	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Quinine.

Mixtures

• Carbon dioxide + Quinine
• Quinine + Water

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
• Determining the Solubility of Nifedipine and Quinine in Supercritical Fluid Carbon Dioxide Using Continuously Stirred Static Solubility Apparatus Interfaced with Online Supercritical Fluid Chromatography
• Phase Equilibria of the System Drug + Water
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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