ol

• ChemBase ID: 135626
• Molecular Formular: C9H16NO2
• Molecular Mass: 171.2222489
• Monoisotopic Mass: 171.11513865
• SMILES: CC1(CC(=O)CC([15N]1[O])(C)C)C
• Canonical SMILES: [O][15N]1C(C)(C)CC(=O)CC1(C)C
• InChI: InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3/i10+1
• InChIKey: WSGDRFHJFJRSFY-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Oxo-2,2,6,6-tetramethylpiperidine-1-15N-1-oxyl; TEMPONE-1-15N; 4-Oxo-TEMPO-1-15N; 4-Oxo-2,2,6,6-tetramethylpiperidine-d16,1-15N-1-oxyl; TEMPONE-d16,1-15N; 4-Oxo-TEMPO-d16,1-15N, free radical; 4-氧-2,2,6,6-四甲基哌啶-1-15N-1-氧自由基; 氮氧自由基哌啶酮-1-15N; 4-羰基-TEMPO-1-15N; 4-氧-2,2,6,6-四甲基哌啶-d16,1-15N-1-氧自由基; 氮氧自由基哌啶酮-d16,1-15N; 4-羰基-TEMPO-d16,1-15N，自由基

Database IDs

• CAS Number: 80404-14-4
• EC Number: 220-778-7
• MDL Number: MFCD01074400; MFCD00190575
• PubChem SID: 24872301; 162229899
• PubChem CID: 71309342

CALCULATED PROPERTIES

• Acid pKa: 19.387045
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8875258
• LogD (pH = 7.4): 0.8875258
• Log P: 0.8875258
• Molar Refractivity: 45.9257 cm^3
• Polarizability: 18.378075 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 °C(lit.)
• Mass Shift: M+1; M+17

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for ESR-spectroscopy
• Isotopic Purity: 98 atom % 15N; 98 atom % D
• Mol. Weight: mol wt 171.22 (atom % calculation); mol wt 186.98 by atom % calculation
• Empirical Formula (Hill Notation): C9D1615NO2; C9H1615NO2

DETAILS

Sigma Aldrich - 487740

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 696471

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.