ol

• ChemBase ID: 156868
• Molecular Formular: C10H19N2O3
• Molecular Mass: 215.26946
• Monoisotopic Mass: 215.13956748
• SMILES: CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C
• Canonical SMILES: OC(=O)C1(N)CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)
• InChIKey: FCTFGDVLBOGMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 2,2,6,6-Tetramethylpiperidine-1-oxyl-4-amino-4-carboxylic acid; TOAC; TEMPO-4-amino-4-carboxylic acid; 4-Amino-4-carboxy-2,2,6,6-tetramethylpiperidine 1-oxyl; TEMPO-4-氨基-4-羧酸; 2,2,6,6-四甲基哌啶-1-氧基-4-氨基-4-羧酸

Database IDs

• CAS Number: 15871-57-5
• MDL Number: MFCD00800575
• PubChem SID: 162251005
• PubChem CID: 167486

CALCULATED PROPERTIES

• Acid pKa: 2.3886285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4406812
• LogD (pH = 7.4): -2.4423714
• Log P: -2.4405446
• Molar Refractivity: 54.9565 cm^3
• Polarizability: 22.216824 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%; ≥95.0% (GC)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C10H19N2O3

DETAILS

Sigma Aldrich - 73425

Application
A novel spin-labeled amino acid derivative for use in peptide synthesis1,2, determination of TOAC-labeled peptide secondary structure by ESR3