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880762-06-1 molecular structure
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tetrabutylazanium pyridin-2-olate

ChemBase ID: 144457
Molecular Formular: C21H40N2O
Molecular Mass: 336.5551
Monoisotopic Mass: 336.31406391
SMILES and InChIs

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

Cite this record

CBID:144457 http://www.chembase.cn/molecule-144457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
880762-06-1
MDL Number
MFCD18910699
PubChem SID
162238672
PubChem CID
16656196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
731153 external link Add to cart Please log in.
Data Source Data ID
PubChem 16656196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3234289  LogD (pH = 7.4) 1.3234289 
Log P 1.3234289  Molar Refractivity 91.3961 cm3
Polarizability 31.734425 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C16H36N · C5H4NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 731153 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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