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

• ChemBase ID: 158024
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: CC1(CC(=O)CC(N1O)(C)C)C.Cl
• Canonical SMILES: ON1C(C)(C)CC(=O)CC1(C)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-8(2)5-7(11)6-9(3,4)10(8)12;/h12H,5-6H2,1-4H3;1H
• InChIKey: RGXIVJSWGDTZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-one hydrochloride
• IUPAC Traditional name: 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-one hydrochloride
• Synonyms: 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidone hydrochloride; 1-羟基-2,2,6,6-四甲基-4-哌啶酮 盐酸盐

Database IDs

• CAS Number: 22963-71-9
• MDL Number: MFCD01861932
• Beilstein Number: 5622915
• PubChem SID: 162252160; 24879942
• PubChem CID: 2733527

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

• Melting Point: 170-174 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0%; ≥98.0% (CHN)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C9H17NO2 · HCl

DETAILS

Sigma Aldrich - 56514

Other Notes
Spin trap for radicals1,2