ol

• ChemBase ID: 151509
• Molecular Formular: C14H18FN4O5
• Molecular Mass: 341.3149232
• Monoisotopic Mass: 341.12612292
• SMILES: CC1(CC(C(N1[O])(C)C)Nc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])F)C
• Canonical SMILES: [O]N1C(C)(C)CC(C1(C)C)Nc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H18FN4O5/c1-13(2)7-12(14(3,4)19(13)24)16-9-5-8(15)10(17(20)21)6-11(9)18(22)23/h5-6,12,16H,7H2,1-4H3
• InChIKey: WYXCUKFSEWVLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-(5-Fluoro-2,4-dinitroanilino)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical; 3-(5-Fluoro-2,4-dinitroanilino)-PROXYL; 3-(5-氟-2,4-二硝基苯胺)-2,2,5,5-四甲基吡咯烷-1-氧自由基; 3-(5-氟-2,4-二硝基苯胺)-PROXYL

Database IDs

• CAS Number: 73784-45-9
• MDL Number: MFCD00010159
• PubChem SID: 162245662
• PubChem CID: 59919152

CALCULATED PROPERTIES

• Acid pKa: 11.216141
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.799933
• LogD (pH = 7.4): 2.7998707
• Log P: 2.7999337
• Molar Refractivity: 85.1655 cm^3
• Polarizability: 30.83324 Å^3
• Polar Surface Area: 106.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)

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

Product Information

• Empirical Formula (Hill Notation): C14H19FN4O5

DETAILS

Sigma Aldrich - 253669

Features and Benefits
Spin label.
Packaging
25 mg in glass bottle