ol hydrate

• ChemBase ID: 151954
• Molecular Formular: C9H21NO6P
• Molecular Mass: 270.239901
• Monoisotopic Mass: 270.11064903
• SMILES: CC1(CC(CC(N1[O])(C)C)OP(=O)(O)O)C.O
• Canonical SMILES: [O]N1C(C)(C)CC(CC1(C)C)OP(=O)(O)O.O
• InChI: InChI=1S/C9H19NO5P.H2O/c1-8(2)5-7(15-16(12,13)14)6-9(3,4)10(8)11;/h7H,5-6H2,1-4H3,(H2,12,13,14);1H2
• InChIKey: CIGTZKBHXQSHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol hydrate
• IUPAC Traditional name: tyrosine(.) hydrate
• Synonyms: 4-Phosphonooxy-2,2,6,6-tetramethyl-1-piperidinyloxy, free radical hydrate; 4-Phosphonooxy-TEMPO hydrate, free radical; 4-膦酰氧基-2,2,6,6-四甲基-1-哌啶氧基自由基 水合物; 4-膦酰氧基-TEMPO 水合物自由基

Database IDs

• CAS Number: 22690-04-6
• MDL Number: MFCD00167296
• PubChem SID: 162246100; 24855318
• PubChem CID: 16211714

CALCULATED PROPERTIES

• Acid pKa: 1.6635271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2896612
• LogD (pH = 7.4): -3.0552762
• Log P: 0.09905606
• Molar Refractivity: 58.0475 cm^3
• Polarizability: 23.34426 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C9H19NO5P · xH2O

DETAILS

Sigma Aldrich - 253642

General description
Spin label.
Packaging
25 mg in glass bottle