Cetylpyridinium chloride

• CAS: 123-03-5
• Catalog Number: ACM123035
• Category: Inhibitors
• Molecular Weight: 339.99
• Molecular Formula: C21H38ClN
• Description: Cetylpyridinium chloride, a cationic quaternary ammonium compound, is an anti-bacterial agent with broad-spectrum activity. Cetylpyridinium chloride is an effective anti-HBV capsid assembly inhibitor with an IC50 of 2.5 μM. Cetylpyridinium chloride is used in pesticides and various types of mouthwashes, and other personal care products.
• Synonyms: 1-Hexadecylpyridinium chloride;Cetylpyridinium chloride anhydrous;Pyridinium, 1-hexadecyl-, chloride;CPC
• IUPAC Name: 1-Hexadecylpyridin-1-ium;chloride
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]
• InChI: YMKDRGPMQRFJGP-UHFFFAOYSA-M
• InChI Key: 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
• Boiling Point: 496 °C
• Melting Point: 77 °C
• Density: 0.936g/ml
• Solubility: water, 246.6 mg/L @ 25 °C (est)
• Appearance: White powder or crystals
• Storage: 4°C, stored under nitrogen, away from moisture*In solvent : -80°C, 6 months; -20°C, 1 month (stored under nitrogen, away from moisture)
• Active Content: 95%
• Assay: 0.99
• EC Number: 204-593-9
• MDL Number: MFCD00011731
• Packaging: 1 kg
• Physical State: Solid
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
• Storage Conditions: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Synthetic Use

Upstream Synthesis Route 1

• 110-86-1
• 4860-03-1

• 123-03-5

Reference: [1] Journal of the Chemical Society, 1938, p. 682
[2] Helvetica Chimica Acta, 1938, vol. 21, p. 223,230
[3] Journal of Physical Chemistry, 1990, vol. 94, # 9, p. 3734 - 3739
[4] Chemical Communications, 1996, # 14, p. 1625 - 1626
[5] Patent: WO2016/92499, 2016, A1, . Location in patent: Page/Page column 8

Upstream Synthesis Route 2

• 110-86-1
• 58527-29-0

• 123-03-5

Reference: [1] Synlett, 2011, # 12, p. 1687 - 1692

Upstream Synthesis Route 3

• 110-86-1
• 4860-03-1

• 123-03-5

Reference: [1]Journal of the Chemical Society,1938,p. 682
[2]Journal of Physical Chemistry,1990,vol. 94,p. 3734 - 3739
[3]Chemical Communications,1996,p. 1625 - 1626
[4]Patent: WO2016/92499,2016,A1 .Location in patent: Page/Page column 8
[5]Patent: WO2019/142205,2019,A1 .Location in patent: Page/Page column 10; 11