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

• ChemBase ID: 171782
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C1(CC(N(C(C1)(C)C)O)(C)C)N=C=O
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)N=C=O
• InChI: InChI=1S/C10H18N2O2/c1-9(2)5-8(11-7-13)6-10(3,4)12(9)14/h8,14H,5-6H2,1-4H3
• InChIKey: DMANVPALRSWRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2,2,6,6-tetramethylpiperidin-1-ol
• IUPAC Traditional name: 4-isocyanato-2,2,6,6-tetramethylpiperidin-1-ol
• Synonyms: 4-Isocyanato-2,2,6,6-tetramethyl-1-piperidinyloxy; 4-Isocyanato-TEMPO, Technical grade (approximately 85%)

Database IDs

• CAS Number: 88418-69-3
• PubChem SID: 164227692
• PubChem CID: 20605338

CALCULATED PROPERTIES

• Acid pKa: 14.741726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61346775
• LogD (pH = 7.4): 0.6135927
• Log P: 0.6135943
• Molar Refractivity: 53.3732 cm^3
• Polarizability: 21.074568 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Redish Brown Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I807000

Used to label RNA and analyze by EPR.

REFERENCES

• Edwards, T.E., et al.: J. Am. Chem. Soc., 123, 1527 (2001)