3D Mol Similar

QUININE SULFATE

Iupac Name：(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid

CAS No.: 549-56-4

Molecular Weight：746.91

Modify Date.: 2022-12-11 15:19

Introduction: Antiprotozoal (malaria). QUININE SULFATESupplier View more+

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1. Names and Identifiers

1.1 Name: QUININE SULFATE
1.2 Synonyms: 6’-methoxy-cinchonan-9-o(8alpha,9theta)-cinchonan-9-osulfate(1:1)(salt) 6-METHOXYCINCHONINE SULFATE A-(6-METHOXY-4-QUINOLYL)-5-VINYL-2-QUINUCLIDINE-METHANOL SULFATE chinidinesulfate EINECS 208-970-9 MFCD00078499 QUININE BISULFATE Quinine Bisulphate QUININE HEMISULFATE Quinine sulfate (1:1) (salt)

1.3 CAS No.: 549-56-4

1.4 CID: 11949689

1.5 EINECS(EC#): 208-970-9

1.6 Molecular Formula: C40H50N4O8S (isomer)

1.7 Inchi: InChI=1/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/s2

1.8 InChkey: RONWGALEIBILOG-TXFDBUIDNA-N

1.9 Canonical Smiles: OS(O)(=O)=O.[H][C@@]12CCN(C[C@@H]1C=C)[C@@]([H])(C2)[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2.[H][C@@]12CCN(C[C@@H]1C=C)[C@@]([H])(C2)[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2

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

2. Properties

2.1 Boiling point: 695℃[at 101 325 Pa]

2.1 Flash Point: 641.2°C

2.1 Precise Quality: 746.33500

2.1 PSA: 174.16000

2.1 logP: 6.65020

2.1 Chemical Properties: Basic quinine sulfate is C40H50N4O8S; the dilIyrate, C40H50N4O8S·2H20, is dull needles or rods making a light and readily compressible mass that becomes brownish on exposure to light. Slightly soluble in chloroform and ether. Should be kept well closed and protected from light.Uses are as a protective colloid in preparation of metallic colloidal solutions, photography, dyes, intermediates, synthetic drugs, medicine (antibacterial), process engraving, laboratory reagent, gas analysis (an oxygen absorber), reducing agent, and antioxidant in lubricating oils.

2.2 Color/Form: Occurs as fine, needle-like, white crystals which frequently cohere in masses or as a fine, white powder.

2.3 Water Solubility: Slightly sol in water and soluble in alcohol.

2.4 Spectral Properties: IR: 8162 (Sadtler Research Laboratories IR Grating Collection)
UV: 11429 (Sadtler Research Laboratories Spectral Collection)

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 91 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (97.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H334 (71.43%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, P271, P272, P280, P285, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501

3.2 Usage: Antiprotozoal (malaria). QUININE SULFATESupplier

4. Safety and Handling

4.1 Exposure Standards and Regulations: Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl quinidine sulfate, approved on the basis of safety and effectiveness by FDA under sections 505 and 507 of the Federal Food, Drug, and Cosmetic Act.

4.2 Packing Group: III

4.2 Hazard Class: 6.1(b)

4.2 RIDADR: 1544

4.2 Formulations/Preparations: QUINIDINE SULFATE CONTAINS 82% OF QUINIDINE BASE BY WEIGHT ... .
QUINIDINE SULFATE AVAILABLE ... CAPSULES, CONTAIN 100 ... MG OF THE DRUG; TABLETS OF QUINIDINE POLYGALACTURONATE CONTAIN 275 MG, EQUIVALENT TO 200 MG OF QUINIDINE SULFATE. PREPN FOR SLOW ABSORPTION ARE ALSO AVAILABLE AS 300 MG EXTENDED RELEASE TABLET OF QUINIDINE SULFATE & A 324 MG TABLET OF GLUCONATE. QUINIDINE SULFATE IS ALSO AVAILABLE AS AN INJECTION IN 1 ML AMPULE CONTAINING 200 MG/ML. THE NECESSARY DOSE IS DILUTED TO 800 MG/50 ML IN 5% GLUCOSE SOLUTION AND IS INJECTED AT THE RATE OF 16 MG/MIN, WITH CONTINUOUS OBSERVATION OF THE PATIENT & OF THE ECG.
Oral Tablets extended release 324 mg (equivalent to quinidine 202 mg), Quinaglute Dura-Tabs, Berlex, Quinatime, CMC; 330 mg (equivalent to quinidine 206 mg), Duraquine (with povidone), Warner Chilcott; Parenteral injection, 80 mg (equivalent to quinidine 50 mg) per ml, quinidine gluconate injection (with edetate disodium and phenol). Lilly /Quinidine Gluconate/
Oral Tablets 275 mg (equivalent to quinidine sulfate 200 mg), Cardioquin (with povidone; scored), Purdue Frederick. /Quinidine polygalacturonate/
Oral Tablets, 200 mg, 300 mg, Quinora, Key; Tablets, extended-released, 300 mg, Quinidex Extentabs, Robins /Quinidine Sulfate/
Capsules and tablets 100, 200, and 300 mg. Controlled release tablets, 300 mg. Ampules, 200 mg/ml.
QUINIDINE SULFATE IS AVAILABLE AS TABLETS (100 TO 300 MG) CAPSULES 200, AND 300 MG. 300 MG SUBSTAINED RELEASE TABLETS (QUINIDEX) ARE AVAILABLE, AS IS AN INJECTION (200 MG/ML). PREPARATIONS OF THE GLUCONATE AND POLYGALACTURONATE SALTS ARE ALSO MARKETED.

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

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6. Other Information

6.0 Chemical Properties: Basic quinine sulfate is C₄₀H₅₀N₄O₈S; the dilIyrate, C₄₀H₅₀N₄O₈S·2H20, is dull needles or rods making a light and readily compressible mass that becomes brownish on exposure to light. Slightly soluble in chloroform and ether. Should be kept well closed and protected from light.
Uses are as a protective colloid in preparation of metallic colloidal solutions, photography, dyes, intermediates, synthetic drugs, medicine (antibacterial), process engraving, laboratory reagent, gas analysis (an oxygen absorber), reducing agent, and antioxidant in lubricating oils.

6.1 Chemical Properties: Quinine bisulfate has no odor, but has a bitter taste.

6.2 Uses: Quinine Bisulfate (cas# 549-56-4) is a compound useful in organic synthesis.

6.3 Uses: Antiprotozoal (malaria).

6.4 Flammability and Explosibility: Nonflammable

7. Computational chemical data

Molecular Weight: 746.91g/mol
Molecular Formula: C₄₀H₅₀N₄O₈S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 422.15115773
Monoisotopic Mass: 422.15115773
Complexity: 538
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 129
Heavy Atom Count: 29
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: 2
CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFoCgAzRnRDCCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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