ol

• ChemBase ID: 136145
• Molecular Formular: C9H18NO2
• Molecular Mass: 173.2381289
• Monoisotopic Mass: 173.13078871
• SMILES: CC1(CC(CC([15N]1[O])(C)C)O)C
• Canonical SMILES: OC1CC(C)(C)[15N](C(C1)(C)C)[O]
• InChI: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3/i10+1
• InChIKey: UZFMOKQJFYMBGY-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: TEMPOL-15N; 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-15N-oxyl; 4-Hydroxy-TEMPO-15N; 4-羟基-2,2,6,6-四甲基哌啶-1-15N-氧基; 4-羟基-TEMPO-15N

Database IDs

• CAS Number: 79494-16-9
• MDL Number: MFCD00209743
• PubChem SID: 162230416
• PubChem CID: 10877621

CALCULATED PROPERTIES

• Acid pKa: 15.137116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2226221
• LogD (pH = 7.4): 0.22262208
• Log P: 0.2226221
• Molar Refractivity: 47.1746 cm^3
• Polarizability: 18.922005 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 173.24 by atom % calculation
• Empirical Formula (Hill Notation): C9H1815NO2

DETAILS

Sigma Aldrich - 705748

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.