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Quinine, anhydrous

CAT: 0862-GE6508-5gSize: 5 gDry Ice: NoHazardous: No
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CAT#:0862-GE6508-5gSize:5 g
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CAS Number
130-95-0
EC Number
205-003-2
MDL Number
MFCD00198096
HS Code
29392000
Purity
96.00%
Molecular Formula
C20H24N2O2
Molecular Weight
324.42
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

Quinine

Quinine is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as a non-narcotic analgesic, an antimalarial and a muscle relaxant. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan.

CAS Number130-95-0
PubChem CID3034034
IUPAC Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Molecular FormulaC20H24N2O2
Molecular Weight324.4
XLogP2.9
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity457
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
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/t13-,14-,19-,20+/m0/s1
InChIKey
LOUPRKONTZGTKE-WZBLMQSHSA-N
Chemical Structure
2D Structure
2D structure of Quinine
CAS: 130-95-0
CID: 3034034
Formula: C20H24N2O2
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass324.183778013
Monoisotopic Mass324.183778013
Topological Polar Surface Area45.6 Ų
Heavy Atom Count24
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 Count1
Compound Is CanonicalizedYes

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