ol

• ChemBase ID: 145057
• Molecular Formular: C13H17N2O
• Molecular Mass: 217.28688
• Monoisotopic Mass: 217.13408817
• SMILES: CC1(C(=NC(N1[O])(C)C)c1ccccc1)C
• Canonical SMILES: [O]N1C(C)(C)N=C(C1(C)C)c1ccccc1
• InChI: InChI=1S/C13H17N2O/c1-12(2)11(10-8-6-5-7-9-10)14-13(3,4)15(12)16/h5-9H,1-4H3
• InChIKey: LIGLEHMSIMQEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Phenyl-2,2,5,5-tetramethyl-3-imidazolin-1-yloxy, free radical; 2,2,5,5-四甲基-4-苯基-3-咪唑-1-氧自由基

Database IDs

• CAS Number: 39753-69-0
• MDL Number: MFCD00074927
• PubChem SID: 24859939; 162239267
• PubChem CID: 2723746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3955085
• LogD (pH = 7.4): 2.396508
• Log P: 2.3965209
• Molar Refractivity: 64.1036 cm^3
• Polarizability: 24.928696 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-82 °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): C13H17N2O

DETAILS

Sigma Aldrich - 331171

Packaging
100 mg in glass bottle