ol

• ChemBase ID: 137503
• Molecular Formular: C10H17N2OS
• Molecular Mass: 213.31978
• Monoisotopic Mass: 213.10615917
• SMILES: CC1(CC(CC(N1[O])(C)C)N=C=S)C
• Canonical SMILES: [O]N1C(C)(C)CC(CC1(C)C)N=C=S
• InChI: InChI=1S/C10H17N2OS/c1-9(2)5-8(11-7-14)6-10(3,4)12(9)13/h8H,5-6H2,1-4H3
• InChIKey: BKENZAFIBRCMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Isothiocyanato-2,2,6,6-tetramethyl-1-piperidinyloxy, free radical; 4-Isothiocyanato-TEMPO; 4-Isothiocyanato-2,2,6,6-tetramethylpiperidine 1-oxyl; 4-异硫氰酰基-2,2,6,6-四甲基-1-哌啶氮氧自由基; 4-异硫氰酰基-TEMPO; 4-异硫氰基-TEMPO; 4-异硫氰基-2,2,6,6-四甲基哌啶1-氧自由基

Database IDs

• CAS Number: 36410-81-8
• MDL Number: MFCD00010109
• Beilstein Number: 4421977
• PubChem SID: 24886982; 162231765
• PubChem CID: 147645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8108492
• LogD (pH = 7.4): 1.8108492
• Log P: 1.8108492
• Molar Refractivity: 60.2424 cm^3
• Polarizability: 24.01579 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-128 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (CHN)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C10H17N2OS; C10H18N2OS

DETAILS

Sigma Aldrich - 253286

Features and Benefits
Spin label.

Sigma Aldrich - 76381

Other Notes
Synthesis of spin-labeled derivatives1