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40851-98-7 molecular structure
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5-chloro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

ChemBase ID: 64907
Molecular Formular: C6H4ClN3O
Molecular Mass: 169.56846
Monoisotopic Mass: 169.00428944
SMILES and InChIs

SMILES:
c1c(nc2c(c1)[nH]c(=O)[nH]2)Cl
Canonical SMILES:
Clc1ccc2c(n1)[nH]c(=O)[nH]2
InChI:
InChI=1S/C6H4ClN3O/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H2,8,9,10,11)
InChIKey:
XJFIKRXIJXAJGH-UHFFFAOYSA-N

Cite this record

CBID:64907 http://www.chembase.cn/molecule-64907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
IUPAC Traditional name
5-chloro-1H,3H-imidazo[4,5-b]pyridin-2-one
Synonyms
5-Chloro-1H-imidazo[4,5-b]pyridin-2(3H)-one
CAS Number
40851-98-7
MDL Number
MFCD06659688
PubChem SID
162030646
PubChem CID
20587804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20587804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.691708  H Acceptors
H Donor LogD (pH = 5.5) 1.3464135 
LogD (pH = 7.4) 1.3462056  Log P 1.3464164 
Molar Refractivity 44.0175 cm3 Polarizability 14.915872 Å3
Polar Surface Area 54.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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