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Quinine (hemisulfate hydrate)

CAT: 0804-HY-D0143BSize: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-D0143BSize:1 g
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Description
Quinine hemisulfate hydrate, an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine hemisulfate hydrate is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100 mV, with an IC50 of 169 μM[1][2].
CAS Number
207671-44-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Parasite; Potassium Channel
Type
Natural Products
Related Pathways
Anti-infection; Membrane Transporter/Ion Channel
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/quinine-hemisulfate-hydrate.html
Purity
99.42
Solubility
H2O : 4 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
[H][C@@]1([C@H](O)C2=CC=NC3=C2C=C(OC)C=C3)C[C@H]4[C@@H](C=C)C[N@@]1CC4.OS(O)(=O)=O.O.[1/2]
Molecular Formula
C20H24N2O2.1/2H2O4S.H2O
Molecular Weight
391.48
Precautions
H302, H315, H319, H335
References & Citations
[1]Jane Achan , et al. Quinine, an Old Anti-Malarial Drug in a Modern World: Role in the Treatment of Malaria. Malar J. 2011 May 24;10:144.|[2]Wrighton DC, et al. Mechanism of inhibition of mouse Slo3 (KCa 5.1) potassium channels by quinine, quinidine and barium. Br J Pharmacol. 2015 Sep;172 (17) :4355-63.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Natural Products
Clinical Information
Launched
Isoform
Plasmodium

Chemical Information

Quinine sulfate dihydrate

See also: Quinine Sulfate (annotation moved to) ... View More ...

CAS Number207671-44-1
PubChem CID16211610
IUPAC Namebis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;dihydrate
Molecular FormulaC40H54N4O10S
Molecular Weight782.9
Topological Polar Surface Area176
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count55
Formal Charge0
Complexity538
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
InChI
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1
InChIKey
ZHNFLHYOFXQIOW-LPYZJUEESA-N
Chemical Structure
2D Structure
2D structure of Quinine sulfate dihydrate
CAS: 207671-44-1
CID: 16211610
Formula: C40H54N4O10S
MW: 782.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight782.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass782.35606511
Monoisotopic Mass782.35606511
Topological Polar Surface Area176 Ų
Heavy Atom Count55
Formal Charge0
Complexity538
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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