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953787-47-8 molecular structure
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2-(chloromethyl)-3,4-dimethoxypyridin-1-ium-1-olate

ChemBase ID: 164397
Molecular Formular: C8H10ClNO3
Molecular Mass: 203.6229
Monoisotopic Mass: 203.03492087
SMILES and InChIs

SMILES:
c1c[n+](c(c(c1OC)OC)CCl)[O-]
Canonical SMILES:
COc1c(OC)cc[n+](c1CCl)[O-]
InChI:
InChI=1S/C8H10ClNO3/c1-12-7-3-4-10(11)6(5-9)8(7)13-2/h3-4H,5H2,1-2H3
InChIKey:
RRLZGDPJSCKVJW-UHFFFAOYSA-N

Cite this record

CBID:164397 http://www.chembase.cn/molecule-164397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-3,4-dimethoxypyridin-1-ium-1-olate
IUPAC Traditional name
2-(chloromethyl)-3,4-dimethoxypyridin-1-ium-1-olate
Synonyms
2-(Chloromethyl)-3,4-dimethoxy-pyridine 1-Oxide
2-Chloromethyl-3,4-dimethoxypyridine-N-oxide
CAS Number
953787-47-8
PubChem SID
162258532
PubChem CID
23656860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C369180 external link Add to cart
PubChem 23656860 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 23656860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20490219  LogD (pH = 7.4) 0.20490408 
Log P 0.20490411  Molar Refractivity 50.2299 cm3
Polarizability 18.70448 Å3 Polar Surface Area 43.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
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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