tetrabutylazanium pyridin-2-olate

• ChemBase ID: 144457
• Molecular Formular: C21H40N2O
• Molecular Mass: 336.5551
• Monoisotopic Mass: 336.31406391
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.c1ccnc(c1)[O-]
• Canonical SMILES: [O-]c1ccccn1.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C5H5NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6-5/h5-16H2,1-4H3;1-4H,(H,6,7)/q+1;/p-1
• InChIKey: NUQLARMDVKUNPC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium pyridin-2-olate
• IUPAC Traditional name: tetrabutylammonium pyridin-2-olate
• Synonyms: 2(1H)-pyridinone tetrabutylammonium salt; N,N,N-Tributyl-1-butanaminium 2(1H)-pyridinone salt; Tetrabutylammonium 2-pyridinolate

Database IDs

• CAS Number: 880762-06-1
• MDL Number: MFCD18910699
• PubChem SID: 162238672
• PubChem CID: 16656196

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H36N · C5H4NO

DETAILS

Sigma Aldrich - 731153

Packaging
1 g in glass bottle