3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase ID: 170892
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(=CC(N(C1(C)C)O)(C)C)CO
• Canonical SMILES: OCC1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5,11-12H,6H2,1-4H3
• InChIKey: FSOVQIPUADDCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-2,2,5,5-tetramethylpyrrol-1-ol
• Synonyms: 2,5-dihydro-3-(hydroxymethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxy; 3-Hydroxymethyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy; 3-Hydroxymethyl-2,2,5,5-tetramethylpyrrolin-1-oxyl; 3-Hydroxymethyl-2,2,5,5-tetramethylpyrroline-N-oxyl; 3-Hydroxymethyl-(1-oxy-2,2,5,5-tetramethylpyrroline)

Database IDs

• CAS Number: 55738-75-5
• PubChem SID: 164226802
• PubChem CID: 15203197

CALCULATED PROPERTIES

• Acid pKa: 14.595341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13779157
• LogD (pH = 7.4): 0.13785714
• Log P: 0.137858
• Molar Refractivity: 48.9783 cm^3
• Polarizability: 19.101658 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 63-65°C

Safety Information

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

REFERENCES

• Qin, P.Z., et al.: Biochemistry, 40, 6929 (2001)