1-hydroxy-2,2,6,6-tetramethylpiperidin-4-one

• ChemBase ID: 103730
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: CC1(C)CC(=O)CC(C)(C)N1O
• Canonical SMILES: ON1C(C)(C)CC(=O)CC1(C)C
• InChI: InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3
• InChIKey: KMEUSKGEUADGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-one
• IUPAC Traditional name: 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-one
• Synonyms: 4-Oxo-2,2,6,6-tetramethyl-1-piperidinyloxy; 4-OXO-TEMPO

Database IDs

• CAS Number: 2896-70-0
• EC Number: 220-778-7
• PubChem SID: 162091417
• PubChem CID: 98642

CALCULATED PROPERTIES

• Acid pKa: 14.736903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80252486
• LogD (pH = 7.4): 0.80254024
• Log P: 0.8025405
• Molar Refractivity: 47.0474 cm^3
• Polarizability: 18.79993 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Pink Needles
• Melting Point: 35-36°C

Safety Information

• Storage Condition: 0°C; -20°C Freezer, Under Inert Atmosphere
• RTECS: TN9200000

DETAILS

Toronto Research Chemicals - O864000

A spin label for ESR studies.