ol

• ChemBase ID: 136895
• Molecular Formular: C13H17N2O2
• Molecular Mass: 233.28628
• Monoisotopic Mass: 233.12900279
• SMILES: CC1(C(=[N+](C(N1[O])(C)C)[O-])c1ccccc1)C
• Canonical SMILES: [O]N1C(C)(C)C(=[N+](C1(C)C)[O-])c1ccccc1
• InChI: InChI=1S/C13H17N2O2/c1-12(2)11(10-8-6-5-7-9-10)14(16)13(3,4)15(12)17/h5-9H,1-4H3
• InChIKey: ZWDCBKCWJMCKOF-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-3-oxide, free radical; 4-苯基-2,2,5,5-四甲基-3-咪唑啉-1-基氧代-3-氧化物自由基

Database IDs

• CAS Number: 18796-03-7
• MDL Number: MFCD00074928
• PubChem SID: 162231162
• PubChem CID: 11413631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0797613
• LogD (pH = 7.4): 2.0797613
• Log P: 2.0797613
• Molar Refractivity: 67.5607 cm^3
• Polarizability: 25.479778 Å^3
• Polar Surface Area: 31.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °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): C13H18N2O2