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28279-49-4 molecular structure
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6-bromo-4H-imidazo[4,5-b]pyridine

ChemBase ID: 63371
Molecular Formular: C6H4BrN3
Molecular Mass: 198.02006
Monoisotopic Mass: 196.95885914
SMILES and InChIs

SMILES:
c12cc(Br)c[nH]c1ncn2
Canonical SMILES:
Brc1cc2ncnc2[nH]c1
InChI:
InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)
InChIKey:
XPHWCAKVRKUXLK-UHFFFAOYSA-N

Cite this record

CBID:63371 http://www.chembase.cn/molecule-63371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4H-imidazo[4,5-b]pyridine
IUPAC Traditional name
6-bromo-4H-imidazo[4,5-b]pyridine
Synonyms
6-Bromo-4H-imidazo[4,5-b]pyridine
CAS Number
28279-49-4
MDL Number
MFCD08706033
PubChem SID
162029110
PubChem CID
911578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 911578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.025122  H Acceptors
H Donor LogD (pH = 5.5) 1.669316 
LogD (pH = 7.4) 1.5819823  Log P 1.6705625 
Molar Refractivity 41.0122 cm3 Polarizability 15.947737 Å3
Polar Surface Area 41.57 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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