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148038-83-9 molecular structure
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6-bromo-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

ChemBase ID: 45034
Molecular Formular: C6H4BrN3O
Molecular Mass: 214.01946
Monoisotopic Mass: 212.95377376
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c2c1ncc(c2)Br
Canonical SMILES:
Brc1cc2[nH]c(=O)[nH]c2nc1
InChI:
InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)
InChIKey:
VHCRLTJPUNUZRN-UHFFFAOYSA-N

Cite this record

CBID:45034 http://www.chembase.cn/molecule-45034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
IUPAC Traditional name
6-bromo-1H,3H-imidazo[4,5-b]pyridin-2-one
Synonyms
6-Bromo-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
6-Bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one
CAS Number
148038-83-9
MDL Number
MFCD00763285
PubChem SID
162049797
PubChem CID
1924413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1924413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.731976  H Acceptors
H Donor LogD (pH = 5.5) 1.2909049 
LogD (pH = 7.4) 1.2907544  Log P 1.2909471 
Molar Refractivity 45.7742 cm3 Polarizability 15.929532 Å3
Polar Surface Area 54.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 350 °C expand Show data source
>350°C expand Show data source
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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