4-azido-2,2,6,6-tetramethylpiperidin-1-ol

• ChemBase ID: 161059
• Molecular Formular: C9H18N4O
• Molecular Mass: 198.26542
• Monoisotopic Mass: 198.14806122
• SMILES: C1C(N(C(CC1N=[N+]=[N-])(C)C)O)(C)C
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)N=[N+]=[N-]
• InChI: InChI=1S/C9H18N4O/c1-8(2)5-7(11-12-10)6-9(3,4)13(8)14/h7,14H,5-6H2,1-4H3
• InChIKey: NYMAVUZUFMNQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2,2,6,6-tetramethylpiperidin-1-ol
• IUPAC Traditional name: 4-azido-2,2,6,6-tetramethylpiperidin-1-ol
• Synonyms: 2,2,6,6-Tetramethyl-4-azide-piperidin-1-oxyl; 4-Azido-2,2,6,6-tetramethylpiperidin-1-yloxy; NSC 300606; 4-Azido-2,2,6,6-tetramethyl-1-piperidinyloxy

Database IDs

• CAS Number: 63697-61-0
• PubChem SID: 162255194
• PubChem CID: 3375450

CALCULATED PROPERTIES

• Acid pKa: 14.742238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84190625
• LogD (pH = 7.4): 0.8439099
• Log P: 0.95798117
• Molar Refractivity: 54.5888 cm^3
• Polarizability: 20.998657 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A862600

An intermediate in the preparation of 4-Amino-2,2,6,6-tetra-methyl Piperidine-1-oxyl.

REFERENCES

• Li, W., et al.: J. Pharm. Pharmacol., 58, 941 (2006)