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72830-09-2 molecular structure
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2-(chloromethyl)-3,4-dimethoxypyridin-1-ium chloride

ChemBase ID: 180166
Molecular Formular: C8H11Cl2NO2
Molecular Mass: 224.08444
Monoisotopic Mass: 223.01668396
SMILES and InChIs

SMILES:
[nH+]1c(c(c(cc1)OC)OC)CCl.[Cl-]
Canonical SMILES:
COc1c(OC)cc[nH+]c1CCl.[Cl-]
InChI:
InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
InChIKey:
YYRIKJFWBIEEDH-UHFFFAOYSA-N

Cite this record

CBID:180166 http://www.chembase.cn/molecule-180166.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 chloride
IUPAC Traditional name
2-(chloromethyl)-3,4-dimethoxypyridin-1-ium chloride
Synonyms
2-Chloromethyl-3,4-dimethoxypyridinium chloride
CAS Number
72830-09-2
PubChem SID
164236076
PubChem CID
24820409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24820409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.89094085  LogD (pH = 7.4) 1.1053092 
Log P 1.1089449  Molar Refractivity 47.6804 cm3
Polarizability 18.409166 Å3 Polar Surface Area 32.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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