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14906-55-9 molecular structure
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4-ethylpyridin-1-ium-1-olate

ChemBase ID: 168732
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
c1c(cc[n+](c1)[O-])CC
Canonical SMILES:
CCc1cc[n+](cc1)[O-]
InChI:
InChI=1S/C7H9NO/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
InChIKey:
VFJRXOXKSUBBMR-UHFFFAOYSA-N

Cite this record

CBID:168732 http://www.chembase.cn/molecule-168732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylpyridin-1-ium-1-olate
IUPAC Traditional name
4-ethylpyridin-1-ium-1-olate
Synonyms
4-Ethylpyridine N-Oxide
4-Ethylpyridine Oxide
4-Ethylpyridine 1-Oxide
CAS Number
14906-55-9
PubChem SID
162262864
PubChem CID
84683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E925560 external link Add to cart
PubChem 84683 external link
Data Source Data ID Price
TRC
E925560 external link Add to cart Please log in.
Data Source Data ID
PubChem 84683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.45337322  LogD (pH = 7.4) 0.4534061 
Log P 0.4534065  Molar Refractivity 37.2328 cm3
Polarizability 13.490178 Å3 Polar Surface Area 25.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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