ol

• ChemBase ID: 146438
• Molecular Formular: C10H18NO3
• Molecular Mass: 200.25482
• Monoisotopic Mass: 200.12866844
• SMILES: CC1(CC(CC(N1[O])(C)C)C(=O)O)C
• Canonical SMILES: OC(=O)C1CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C10H18NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7H,5-6H2,1-4H3,(H,12,13)
• InChIKey: CYQGCJQJIOARKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Carboxy-2,2,6,6-tetramethylpiperidine 1-oxyl; 4-Carboxy-2,2,6,6-tetramethylpiperidinyloxy, free radical; 4-Carboxy-TEMPO; 4-Carboxy-TEMPO, free radical; 4-羧基-2,2,6,6-四甲基哌啶氧自由基; 4-羧基-2,2,6,6-四甲基哌啶 1-氧基; 4-羧基-TEMPO; 4-羧基-TEMPO 自由基

Database IDs

• CAS Number: 37149-18-1
• MDL Number: MFCD00134569
• Beilstein Number: 3949026
• PubChem SID: 24863856; 162240634
• PubChem CID: 3080786

CALCULATED PROPERTIES

• Acid pKa: 4.616607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04187454
• LogD (pH = 7.4): -1.7347575
• Log P: 0.9776732
• Molar Refractivity: 51.8322 cm^3
• Polarizability: 20.687342 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18NO3

DETAILS

Sigma Aldrich - 382000

Packaging
250 mg in glass bottle