2,2,4,4-tetramethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase ID: 103733
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CC1(C)CC(C)(C)[N+](=C1)[O-]
• Canonical SMILES: [O-][N+]1=CC(CC1(C)C)(C)C
• InChI: InChI=1S/C8H15NO/c1-7(2)5-8(3,4)9(10)6-7/h6H,5H2,1-4H3
• InChIKey: GUQARRULARNYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC Traditional name: 2,2,4,4-tetramethyl-3H-pyrrol-1-ium-1-olate
• Synonyms: 3,3,5,5-Tetramethyl-1-pyrroline N-oxide; 3,3,5,5-TETRAMETHYL-PYRROLINE-N-OXIDE; 3,3,5,5-四甲基-1-吡咯啉-N-氧化物

Database IDs

• CAS Number: 10135-38-3
• MDL Number: MFCD00010542
• PubChem SID: 162090987; 24854646
• PubChem CID: 151490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.560771
• LogD (pH = 7.4): 1.5607712
• Log P: 1.5607712
• Molar Refractivity: 43.157 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 28.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.)
• Boiling Point: 73 °C/1 mmHg(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H15NO

DETAILS

Sigma Aldrich - 244007

Application
Spin trap.
Packaging
250 mg in glass bottle