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| CAS No.: | 123-03-5 |
|---|---|
| Name: | Cetylpyridinium chloride |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C21H38ClN |
| Molecular Weight: | 339.992 |
| Synonyms: | cetylpyridinium chloride anhydrous;Biosept;Cetyl-pyridinium chloride;Ceepryn Chloride;Cetamium;Swabettes Hoechst;Intexsan CPC;CPC;Aktivex;hexadecylpyridinium chloride;Pyridinium, 1-hexadecyl-, chloride;Tserigel;Dobendan;Cetafilm;Ammonyx CPC;Pyridinium,1-hexadecyl-,chloride;Ceprim;Pyrisept;Cepacol chloride;1-Hexadecyl-pyridinium;Newkalgen B 651P;Merocet;Merothol;Quaternario CPC;1-hexadecylpyridine chloride;Pristacin;1-cetylpyridinium chloride;Cepacol;Acetoquat CPC;N-hexadecylpyridinium chloride;N-cetylpyridinium chloride;1-palmitylpyridinium chloride;1-hexadecylpyridinium chloride; |
| EINECS: | 204-593-9 |
| Density: | 0.9362 (rough estimate) |
| Melting Point: | 77 °C |
| Boiling Point: | 496.25°C (rough estimate) |
| Solubility: | insoluble in acetone, acetic acid, or ethanol |
| Appearance: | white powder or crystals |
| PSA: | 3.88000 |
| LogP: | 3.45940 |
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| Conditions | Yield |
|---|---|
| In water at 95 - 102℃; for 30h; | 180 g |
| Conditions | Yield |
|---|---|
| With 2-(Diethylamino)ethanol at 0 - 20℃; for 3h; |
| Conditions | Yield |
|---|---|
| With sodium chloride at 19.9℃; Equilibrium constant; var. temps.; |
- 123-03-5
cetylpyridinium chloride
- 127-56-0
sodium 4-aminobenzenesulfonylacetamide
- 934544-27-1
hexadecylpyridinium sulfacetamide
| Conditions | Yield |
|---|---|
| In water for 0.5h; Heating / reflux; | 99.22% |
- 123-03-5
cetylpyridinium chloride
- 113-98-4
Penicillin G potassium
- 934590-94-0
hexadecylpyridinium penicillin G
| Conditions | Yield |
|---|---|
| In water for 0.5h; | 99% |
- 66423-05-0
potassium (+)-(R)-2-(4-chloro-2-methylphenoxy)propionate
- 123-03-5
cetylpyridinium chloride
- 1354726-00-3
1-hexadecylpyridinium (+)-(R)-2-(4-chloro-2-methylphenoxy)propionate
| Conditions | Yield |
|---|---|
| In acetone at 19.84℃; for 1.5h; | 99% |
- 123-03-5
cetylpyridinium chloride
- 3006-15-3
sodium 1,4-dihexyl sulfosuccinate
- 934544-30-6
hexadecylpyridinium Cola wet MA-80
| Conditions | Yield |
|---|---|
| In water for 0.5h; | 96.93% |
| Conditions | Yield |
|---|---|
| With hydroxyberyllate complex In water C6H2Cl2O4 (stoich amt.) addn. to hydroxyberyllate complex (aq.) at 343 K, staying for 3 h at water-bath, filtering, addn. to pyridinium salt with strong agitation; washing, extn. (ethyl acetate), organic phase drying (Na2SO4), solvent evapn.; | 95% |
- 123-03-5
cetylpyridinium chloride
- 128-44-9
saccharin sodium salt
- 7428-34-4
hexadecylpyridinium saccharinate
| Conditions | Yield |
|---|---|
| In water at 60℃; for 1h; | 95% |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Cetylpyridinium chloride, with the CAS registry number 123-03-5,is also known as 5-(6-Amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol . It belongs to the product categories of Drugs & Medication. Its EINECS number is 204-593-9. This chemical's molecular formula is C21H38ClN and molecular weight is 339.99. What's more,Its systematic name is Cetylpyridinium chloride.It is a white powder or crystals with a pyridine-like odour which is stable, Combustible,and incompatible with strong oxidizing agents,strong bases. Cetylpyridinium chloride is an antiseptic which kills bacteria and other microorganisms. It has been shown to be effective in preventing dental plaque and reducing gingivitis. It is also used as an ingredient in certain pesticides.
Physical properties about Cetylpyridinium chloride are:
(1)ACD/LogP: 1.699; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.70; (4)ACD/LogD (pH 7.4): 1.70; (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.
You can still convert the following datas into molecular structure:
(1)SMILES:[Cl-].[n+]1(ccccc1)CCCCCCCCCCCCCCCC;
(2)Std. InChI:InChI=1S/C21H38N.ClH/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/q+1;/p-1;
(3)Std. InChIKey:YMKDRGPMQRFJGP-UHFFFAOYSA-M.
The toxicity data of Cetylpyridinium chloride are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD | oral | > 500mg/kg (500mg/kg) | Journal of Pharmaceutical Sciences. Vol. 59, Pg. 188, 1970. | |
| dog | LD | oral | > 500mg/kg (500mg/kg) | Journal of Pharmaceutical Sciences. Vol. 59, Pg. 188, 1970. | |
| mouse | LD50 | intraperitoneal | 7mg/kg (7mg/kg) | Journal of Pharmaceutical Sciences. Vol. 59, Pg. 188, 1970. | |
| mouse | LD50 | intravenous | 10mg/kg (10mg/kg) | Journal of Biological Standardization. Vol. 1, Pg. 87, 1973. | |
| mouse | LD50 | oral | 108mg/kg (108mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 120, Pg. 511, 1965. | |
| rabbit | LD50 | intravenous | 36mg/kg (36mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 208, 1966. | |
| rabbit | LD50 | oral | 400mg/kg (400mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 208, 1966. | |
| rabbit | LD50 | subcutaneous | 300mg/kg (300mg/kg) | Drugs in Japan Vol. -, Pg. 544, 1990. | |
| rabbit | LDLo | skin | 2gm/kg (2000mg/kg) | Journal of Pharmaceutical Sciences. Vol. 59, Pg. 188, 1970. | |
| rat | LC50 | inhalation | 90mg/m3/4H (90mg/m3) | Food and Chemical Toxicology. Vol. 29, Pg. 851, 1991. | |
| rat | LC50 | inhalation | 90mg/m3/4H (90mg/m3) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE | Food and Chemical Toxicology. Vol. 29, Pg. 851, 1991. |
| rat | LD50 | intraperitoneal | 6mg/kg (6mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 35, Pg. 89, 1946. | |
| rat | LD50 | oral | 200mg/kg (200mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 471, 1980. | |
| rat | LD50 | subcutaneous | 250mg/kg (250mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 35, Pg. 89, 1946. |