1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 176129
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1=C(C(N(C1(C)C)O)(C)C)C=O
• Canonical SMILES: O=CC1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H15NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5-6,12H,1-4H3
• InChIKey: SRAUYFZOPJAIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbaldehyde
• Synonyms: 3-Formyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; 3-Formyl-2,2,5,5-tetramethyl-1-oxopyrroline; (1-Oxyl-2,2,5,5,-tetramethyl-Δ3-pyrroline)formaldehyde

Database IDs

• CAS Number: 71051-83-7
• PubChem SID: 164232039
• PubChem CID: 15257448

CALCULATED PROPERTIES

• Acid pKa: 14.757617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45169133
• LogD (pH = 7.4): 0.4517053
• Log P: 0.45170552
• Molar Refractivity: 47.9954 cm^3
• Polarizability: 18.556273 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 62-64°C

Safety Information

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

DETAILS

Toronto Research Chemicals - O874300

A spin-label compound with an aldehyde functionality.

REFERENCES

• Stork, S.W., & Makinen, M.W.: Synthesis, 8, 1309-1312 (1999)