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-
• 6'-Methoxycinchonidine
• 6'-Methoxycinchonine
• 6-Methoxycinchonine
• Chinin
• Chinine
• Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
• Cinchonan-9-ol, 6'-methoxy-, (8«alpha»,9R)-
• NSC 192949
• «alpha»-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-2.79		Aq. Solubility Prediction
logPoct/wat	3.173		Crippen Calculated Property
McVol	255.120	ml/mol	McGowan 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	2760.00		NIST
Inp	2798.00		NIST
Inp	2797.00		NIST
Inp	2803.00		NIST
Inp	2815.00		NIST
Tfus	477.00	K	Relay (1.0) Calculated Property

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, 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

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

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.
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