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123-03-5

Basic Information
CAS No.: 123-03-5
Name: Cetylpyridinium chloride
Article Data: 18
Molecular Structure:
Molecular Structure of 123-03-5 (Cetylpyridinium chloride)
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
Synthetic route
110-86-1

pyridine

4860-03-1

1-Chlorohexadecan

123-03-5

cetylpyridinium chloride

110-86-1

pyridine

112-82-3

hexadecanyl bromide

123-03-5

cetylpyridinium chloride

Conditions
ConditionsYield
In water at 95 - 102℃; for 30h;180 g
110-86-1

pyridine

58527-29-0

hexadecyl dichlorophosphinate

123-03-5

cetylpyridinium chloride

Conditions
ConditionsYield
With 2-(Diethylamino)ethanol at 0 - 20℃; for 3h;

4-(4-Dimethylamino-phenylazo)-benzenesulfonate1-hexadecyl-pyridinium;

A

123-03-5

cetylpyridinium chloride

B

547-58-0

methyl orange

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In water for 0.5h;96.93%
87-88-7

3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone

123-03-5

cetylpyridinium chloride

bis(hexadecylpyridinium) bis(3,6-dichloro-4,5-dihydroxy-3,5-cyclohexadiene-1,2-dionato-κ(2)O(4),O(5))beryllium

Conditions
ConditionsYield
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
ConditionsYield
In water at 60℃; for 1h;95%
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    Cetylpyridinium chloride

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    Product name: Chlorohexadecyl Pyridine CAS No.: 123-03-5 Molecule Formula:C21H38ClN Molecule Weight:339.99 Purity: 99.0% Package: 25kg/drum Description:White powder Manufacture Standards:Enterprise Standard TESTING ITEMS

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    Cetylpyridinium chloride

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    Product Name: Cetylpyridinium chloride Identification: Synonyms: 1-Hexadecylpyridinium chloride Molecular Formula: C21H38ClN Molecular Weight: 339.99 g/mol CAS Number: 123-03-5 Properties: Appearance: White to pearl powder Melting point: 81-8

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    Cetylpyridinium chloride

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  • Cetylpyridinium Chloride

  • Casno:

    123-03-5

    Cetylpyridinium Chloride

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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.

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