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CAS No.: | 6004-24-6 |
---|---|
Name: | Cetylpyridinium chloride monohydrate |
Molecular Structure: | |
Formula: | C21H40ClNO |
Molecular Weight: | 358.07 |
Synonyms: | Pyridinium,1-hexadecyl-, chloride, monohydrate (8CI,9CI);Cetylpyridinium chloridemonohydrate;N-Hexadecylpyridiniumchloride monohydrate;1-Hexadecylpyridinium chloride hydrate (1:1:1);pyridinium, 1-hexadecyl-, chloride, hydrate (1:1:1); |
EINECS: | 204-593-9 |
Melting Point: | 81-84 °C |
Solubility: | soluble in water |
Appearance: | white to light beige powder |
Hazard Symbols: | T+,N,Xi |
Risk Codes: | 25-26-38-50/53-36/37/38 |
Safety: | 28-36/37-45-7/9-61-26-36 |
Transport Information: | UN 2811 6.1/PG 1 |
PSA: | 13.11000 |
LogP: | 3.39510 |
Conditions | Yield |
---|---|
In acetonitrile ZnCl2 added to warm soln. of pyridinium chloride in MeCN; mixt. heated to reflux for 30 min; mixt. cooled to room temp.; elem. anal.; | 88% |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
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In methanol CdCl2 added to warm soln. of pyridinium chloride in MeOH; mixt. heated to reflux for 2.5 h; soln. left to cool to room temp.; ppt. filtered; washed (Et2O); dried (vac.); mother liquor slowly evapd.;elem. anal.; | 75% |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.; |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.; |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water org.-compd. soln. dropwise addn. to Mo-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.; |
Conditions | Yield |
---|---|
In water a soln. of H2O2 added to a soln. of W compd., stirred at room temp. for 0.5 h, a soln. of N compd. added; filtered, washed (H2O), dried (air); |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.; | |
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo; |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo; |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo; |
1-hexadecylpyridinium chloride monohydrate
Conditions | Yield |
---|---|
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo; |
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The Cetylpyridinium chloride monohydrate, with the CAS registry number 6004-24-6 and EINECS registry number 204-593-9, has the systematic name of 1-hexadecylpyridinium chloride hydrate (1:1:1). And the molecular formula of this chemical is C21H40ClNO. It is a kind of white to light beige powder, and belongs to the following product categories: Heterocyclic Quarternary Ammonium Salts (Surfactants); Analytical Chemistry; Cationic Surfactants; Functional Materials; Ion Association; Pyridinium Compounds; Surfactants. In addition, it can be stored at room temperature.
The physical properties of Cetylpyridinium chloride monohydrate are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.21; (8)ACD/KOC (pH 7.4): 200.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 3.88 Å2.
Preparation of Cetylpyridinium chloride monohydrate: Heat cetyl chloride and pyridine in oil bath, and add acetone. Heat the mixture in water bath until it is dissolved, and let it cool down in the room temperature. Then the product is obtained.
Uses of Cetylpyridinium chloride monohydrate: It is a cationic bactericidal surfactant,and usually used as a topical antiseptic for skin, wounds, mucous membranes, instruments. And it is also used as a component in mouthwash and lozenges.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep container tightly closed and in a well-ventilated place; Avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O.[n+]1(ccccc1)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
(3)InChIKey: NFCRBQADEGXVDL-REWHXWOFAE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | intravenous | 100mg/kg (100mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
guinea pig | LDLo | intraperitoneal | 5mg/kg (5mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
mouse | LDLo | intraperitoneal | 3mg/kg (3mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
rabbit | LDLo | intraperitoneal | 5mg/kg (5mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
rabbit | LDLo | intravenous | 20mg/kg (20mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
rabbit | LDLo | oral | 400mg/kg (400mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
rabbit | LDLo | subcutaneous | 200mg/kg (200mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |
rat | LDLo | intraperitoneal | 15mg/kg (15mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942. |