1-chloro-2,2,6,6-tetramethylpiperidin-4-yl 2-methylprop-2-enoate

• ChemBase ID: 164666
• Molecular Formular: C13H22ClNO2
• Molecular Mass: 259.77228
• Monoisotopic Mass: 259.13390663
• SMILES: C1C(CC(N(C1(C)C)Cl)(C)C)OC(=O)C(=C)C
• Canonical SMILES: ClN1C(C)(C)CC(CC1(C)C)OC(=O)C(=C)C
• InChI: InChI=1S/C13H22ClNO2/c1-9(2)11(16)17-10-7-12(3,4)15(14)13(5,6)8-10/h10H,1,7-8H2,2-6H3
• InChIKey: HEVKFRBDENHXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,2,6,6-tetramethylpiperidin-4-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 1-chloro-2,2,6,6-tetramethylpiperidin-4-yl 2-methylprop-2-enoate
• Synonyms: 1-Chloro-2,2,6,6-tetramethyl-4-piperidinyl 2-Propenoic Acid 2-Methyl Ester; N-Chloro-2,2,6,6-tetramethyl-4-piperidyl Methacrylate

Database IDs

• CAS Number: 1126272-77-2
• PubChem SID: 162258801
• PubChem CID: 53432206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.729321
• LogD (pH = 7.4): 2.729335
• Log P: 2.7293353
• Molar Refractivity: 70.0243 cm^3
• Polarizability: 27.813097 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Liquid

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C410500

A new N-halamine monomer was synthesized and used to prepare water-based polymeric N-halamines by emulsion polymn. Also, the compound was tested for antibacterial activity against Candida albicans, Staphylococcus aureus, and Escherichia coli.

REFERENCES

• Kohl, H., et al.: J. Pharm. Sci., 69, 1292 (1980)
• Greenberger, P., et al.: Clin. Allergy Immunol., 16, 449 (1980)
• Gant, V., et al.: J. Antimicrob. Chemother., 60, 294 (1980)
• Pestka, J., et al.: Toxicol. Sci., 104, 4 (1980)