1-[3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

• ChemBase ID: 159483
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: C1=C(C(N(C1(C)C)C(=O)C)(C)C)CO
• Canonical SMILES: OCC1=CC(N(C1(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-8(14)12-10(2,3)6-9(7-13)11(12,4)5/h6,13H,7H2,1-5H3
• InChIKey: UYLNEXRLQPVSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-2,2,5,5-tetramethylpyrrol-1-yl]ethanone
• Synonyms: 1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-methanol; 1-[2,5-Dihydro-3-(hydroxymethyl)-2,2,5,5-tetramethyl-1H-pyrrol-1-yl]ethanone; 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-methanol

Database IDs

• CAS Number: 244641-21-2
• PubChem SID: 162253618
• PubChem CID: 4063012

CALCULATED PROPERTIES

• Acid pKa: 15.099873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12964615
• LogD (pH = 7.4): 0.129648
• Log P: 0.12964803
• Molar Refractivity: 56.7796 cm^3
• Polarizability: 21.848406 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 110-112°C

DETAILS

Toronto Research Chemicals - A188570

A spin-label analogue.

REFERENCES

• Gross, A., et al.: Biochem., 38, 10324 (1999)