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Quinine dihydrochloride

CAT: 0286-Q00430Size: 1 gDry Ice: NoHazardous: No
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CAT#:0286-Q00430Size:1 g
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CAS Number
60-93-5
Synonyms
Quinine dyhydrochloride monohydrate
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00151247
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
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; 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; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

(-)-Quinine dihydrochloride
CAS Number60-93-5
PubChem CID91429
IUPAC Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrochloride
Molecular FormulaC20H26Cl2N2O2
Molecular Weight397.3
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity457
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl.Cl
InChI
InChI=1S/C20H24N2O2.2ClH/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;2*1H/t13-,14-,19-,20+;;/m0../s1
InChIKey
NNKXWRRDHYTHFP-HZQSTTLBSA-N
Chemical Structure
2D Structure
2D structure of (-)-Quinine dihydrochloride
CAS: 60-93-5
CID: 91429
Formula: C20H26Cl2N2O2
MW: 397.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass396.1371335
Monoisotopic Mass396.1371335
Topological Polar Surface Area45.6 Ų
Heavy Atom Count26
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 Count3
Compound Is CanonicalizedYes

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