ol

• ChemBase ID: 145330
• Molecular Formular: C15H19N2O2
• Molecular Mass: 259.32356
• Monoisotopic Mass: 259.14465286
• SMILES: CC1(/C(=C\C(=O)c2ccccc2)/NC(N1[O])(C)C)C
• Canonical SMILES: [O]N1C(C)(C)N/C(=C/C(=O)c2ccccc2)/C1(C)C
• InChI: InChI=1S/C15H19N2O2/c1-14(2)13(16-15(3,4)17(14)19)10-12(18)11-8-6-5-7-9-11/h5-10,16H,1-4H3
• InChIKey: VMDRIIAKSZJYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Phenacylidene-2,2,5,5-tetramethylimidazolidin-1-yloxy, free radical; 4-苯甲酰亚甲基-2,2,5,5-四甲基咪唑烷-1-基氧自由基

Database IDs

• CAS Number: 84271-26-1
• MDL Number: MFCD00074926
• PubChem SID: 24859937; 162239536
• PubChem CID: 59919158

CALCULATED PROPERTIES

• Acid pKa: 16.046207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6597621
• LogD (pH = 7.4): 1.6597623
• Log P: 1.6597623
• Molar Refractivity: 75.7177 cm^3
• Polarizability: 28.838097 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H19N2O2

DETAILS

Sigma Aldrich - 331163

Packaging
100 mg in glass bottle