3-[(aminooxy)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase ID: 170000
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C1(=CC(N(C1(C)C)O)(C)C)CON
• Canonical SMILES: NOCC1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-8(2)5-7(6-13-10)9(3,4)11(8)12/h5,12H,6,10H2,1-4H3
• InChIKey: TUWRLYVUECIDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(aminooxy)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC Traditional name: 3-[(aminooxy)methyl]-2,2,5,5-tetramethylpyrrol-1-ol
• Synonyms: 3-[(Aminooxy)methyl]-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; HO-4120, 90%

Database IDs

• CAS Number: 1214132-82-7
• PubChem SID: 162264132
• PubChem CID: 71317254

CALCULATED PROPERTIES

• Acid pKa: 14.759894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25898978
• LogD (pH = 7.4): 0.29344207
• Log P: 0.29389942
• Molar Refractivity: 53.048 cm^3
• Polarizability: 20.701826 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H456400

Site-directed spin labeling of a genetically encoded unnatural amino acid.

REFERENCES

• Altenbach, C., et al.: Biochemistry, 40, 15471 (2001)
• Kusnetzow, A., et al.: Biochemistry, 45, 5538 (2001)