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Quinine

CAT: 0286-Q00360-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0286-Q00360-01Size:10 g
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CAS Number
130-95-0
Synonyms
(6-Methoxy-4-quinolyl) (5-vinyl-1-azabicyclo[2.2.2]oct-2-yl) methanol; 6-Methoxycinchonine
Pictogram
07 - Irritant; 08 - Health Hazard
UDF Signal Word
Danger
MDL Number
MFCD00198096
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H317 May cause an allergic skin reaction; H319 Causes serious eye irritation; H332 Harmful if inhaled; H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P285 In case of inadequate ventilation wear respiratory protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P333+P313 IF SKIN irritation or rash occurs: Get medical advice/attention; P342+P311 IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.

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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CatalogName
288515-01Quinine

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