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Quinine HCl Dihydrate

CAT: 0607-B2123-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-B2123-5.1Size:10 mM (in 1mL DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Potassium channel inhibitor
CAS Number
6119-47-7
Product Name Alternative
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
Purity
0.98
Form
A solid
Solubility
≥19.45 mg/mL in DMSO; ≥7.14 mg/mL in EtOH with ultrasonic; ≥7.29 mg/mL in H2O with ultrasonic
Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.Cl
Molecular Formula
C20H24N2O2·HCl·2H2O
Molecular Weight
396.91
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Quinine hydrochloride dihydrate

See also: Quinine Hydrochloride (annotation moved to).

CAS Number6119-47-7
PubChem CID16211283
IUPAC Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
Molecular FormulaC20H29ClN2O4
Molecular Weight396.9
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity457
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.Cl
InChI
InChI=1S/C20H24N2O2.ClH.2H2O/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;1H;2*1H2/t13-,14-,19-,20+;;;/m0.../s1
InChIKey
MPQKYZPYCSTMEI-FLZPLBAKSA-N
Chemical Structure
2D Structure
2D structure of Quinine hydrochloride dihydrate
CAS: 6119-47-7
CID: 16211283
Formula: C20H29ClN2O4
MW: 396.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass396.1815851
Monoisotopic Mass396.1815851
Topological Polar Surface Area47.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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