Home > Compound List > Compound details
22710-07-2 molecular structure
click picture or here to close

2,3-dimethylpyridin-1-ium-1-olate

ChemBase ID: 76845
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
[n+]1(c(c(ccc1)C)C)[O-]
Canonical SMILES:
Cc1[n+]([O-])cccc1C
InChI:
InChI=1S/C7H9NO/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
InChIKey:
QWLULCKKOHDCIE-UHFFFAOYSA-N

Cite this record

CBID:76845 http://www.chembase.cn/molecule-76845.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylpyridin-1-ium-1-olate
IUPAC Traditional name
2,3-dimethylpyridin-1-ium-1-olate
Synonyms
2,3-Lutidine-N-oxide
2,3-Dimethylpyridine N-oxide
CAS Number
22710-07-2
MDL Number
MFCD00460842
PubChem SID
162041747
PubChem CID
3840573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR13596 external link Add to cart Please log in.
Data Source Data ID
PubChem 3840573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.72591317  LogD (pH = 7.4) 0.7259852 
Log P 0.7259861  Molar Refractivity 37.75 cm3
Polarizability 13.417168 Å3 Polar Surface Area 25.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle