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68175-12-2 molecular structure
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6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine

ChemBase ID: 59413
Molecular Formular: C8H8BrN3
Molecular Mass: 226.07322
Monoisotopic Mass: 224.99015927
SMILES and InChIs

SMILES:
[nH]1c2c(nc1CC)cc(cn2)Br
Canonical SMILES:
CCc1nc2c([nH]1)ncc(c2)Br
InChI:
InChI=1S/C8H8BrN3/c1-2-7-11-6-3-5(9)4-10-8(6)12-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKey:
MHFIFOOCPJDOOQ-UHFFFAOYSA-N

Cite this record

CBID:59413 http://www.chembase.cn/molecule-59413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine
IUPAC Traditional name
6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine
Synonyms
6-Bromo-2-ethyl-3H-imidazo[4,5-b]pyridine
CAS Number
68175-12-2
MDL Number
MFCD11035947
MFCD20502889
PubChem SID
162064176
PubChem CID
12467713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12467713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.117845  H Acceptors
H Donor LogD (pH = 5.5) 2.0003192 
LogD (pH = 7.4) 2.0016227  Log P 2.0016468 
Molar Refractivity 49.4546 cm3 Polarizability 19.499434 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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