3D Mol Similar

Quinine dihydrochloride

: Iupac Name：(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrochloride; CAS No.: 60-93-5; Molecular Weight：397.3; Modify Date.: 2022-12-05 18:28; Introduction: Primary alkaloid of various species of Cinchona (Rubiaceae). Optical isomer of Quinidine. Antimalarial; muscle relaxant (skeletal) View more+

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1. Names and Identifiers

: 1.1 Name; Quinine dihydrochloride; 1.2 Synonyms; (-)-Quinine dihydrochloride (6-Methoxy-4-quinolyl)(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol dihydrochloride Acid quinine hydrochloride Cinchonan-9-ol, 6′-methoxy-, dihydrochloride, (8α,9R)- Cinchonan-9-ol, 6′-methoxy-, hydrochloride (1:2), (8α,9R)- Quinine bimuriate QUININE DI HCL Quinine dichloride Quinine dihydrochloride powder Quinine, dihydrochloride quininebimuriate QuinineDihydrochlorideInjection; View all

1.3 CAS No.: 60-93-5

1.4 CID: 91429

1.5 EINECS(EC#): 200-493-4

1.6 Molecular Formula: C20H26Cl2N2O2 (isomer)

1.7 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

1.8 InChIkey: NNKXWRRDHYTHFP-HZQSTTLBSA-N

1.9 Canonical Smiles: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl.Cl

1.10 Isomers Smiles: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl.Cl

2. Properties

2.1 Melting point: 238-2400 °C

2.1 Boiling point: 495.9 °C at 760 mmHg

2.1 Flash Point: 253.7 °C

2.1 Precise Quality: 396.13700

2.1 PSA: 45.59000

2.1 logP: 4.71510

2.1 Appearance: white solid

2.2 Chemical Properties: White Solid

2.3 Stability: Stable, but may be light sensitive. Efflorescent. Incompatible with strong oxidizing agents.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (33.33%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501; View all

3.2 Usage: Primary alkaloid of various species of Cinchona (Rubiaceae). Optical isomer of Quinidine. Antimalarial; muscle relaxant (skeletal)

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36

4.1 Packing Group: III

4.1 Hazard Class: 6.1(b)

4.1 RIDADR: 1544

4.1 Safety Profile: Poison by intravenous and subcutaneous routes. Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of NO, and HCl. See also QUININE . Quinine dihydrochlorideSupplier

4.2 Safety: Poison by intravenous and subcutaneous routes. Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of NO_x and HCl. Safety Information of Quinine dihydrochloride (CAS NO.60-93-5) is:
Hazard Codes: Xi
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 36: Wear suitable protective clothing
RIDADR: 1544
HazardClass: 6.1(b)
PackingGroup: III

4.3 Specification: Quinine dihydrochloride , its cas register number is 60-93-5. It also can be called (-)-Quinine dihydrochloride ; Acid quinine hydrochloride ; Chinindihydrochlorid ; Quinine HCl ; Cinchonan-9-ol, 6'-methoxy-, dihydrochloride, (8-alpha,9R) (9CI) ; (6-Methoxy-4-quinolyl)(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol dihydrochloride .It is a white solid.

4.4 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	intravenous	630mg/kg/1W-I (630mg/kg)	SENSE ORGANS AND SPECIAL SENSES: "RETINAL CHANGES (PIGMENTARY DEPOSITIONS, RETINITIS, OTHER): EYE" SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE GASTROINTESTINAL: NAUSEA OR VOMITING	Japanese Journal of Ophthalmology. Vol. 28, Pg. 409, 1984.
guinea pig	LD50	intravenous	57mg/kg (57mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 157, 1947.
guinea pig	LDLo	subcutaneous	199mg/kg (199mg/kg)		Proceedings of the Society for Experimental Biology and Medicine. Vol. 32, Pg. 595, 1935.
mouse	LD50	intravenous	86mg/kg (86mg/kg)		Biochemical Journal. Vol. 28, Pg. 426, 1934.
mouse	LD50	oral	660mg/kg (660mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 157, 1947.
rabbit	LD50	intravenous	35mg/kg (35mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 157, 1947.
rabbit	LD50	oral	641mg/kg (641mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 157, 1947.
rat	LD50	intravenous	78mg/kg (78mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 157, 1947.
rat	LD50	oral	1392mg/kg (1392mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 157, 1947.

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Other Information

6.0 Manufacturing Info: Cinchonan-9-ol, 6'-methoxy-, hydrochloride (1:2), (8.alpha.,9R)-: INACTIVE

7. Computational chemical data

Molecular Weight: 397.3g/mol
Molecular Formula: C₂₀H₂₆Cl₂N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 396.1371335
Monoisotopic Mass: 396.1371335
Complexity: 457
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 45.6
Heavy Atom Count: 26
Defined Atom Stereocenter Count: 4
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFgCgAzRnRACCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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