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136117-72-1 molecular structure
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6-bromo-2-(chloromethyl)imidazo[1,2-a]pyridine

ChemBase ID: 63907
Molecular Formular: C8H6BrClN2
Molecular Mass: 245.50364
Monoisotopic Mass: 243.94028788
SMILES and InChIs

SMILES:
n12c(nc(c1)CCl)ccc(c2)Br
Canonical SMILES:
ClCc1cn2c(n1)ccc(c2)Br
InChI:
InChI=1S/C8H6BrClN2/c9-6-1-2-8-11-7(3-10)5-12(8)4-6/h1-2,4-5H,3H2
InChIKey:
YEXHHHNCGSIJLI-UHFFFAOYSA-N

Cite this record

CBID:63907 http://www.chembase.cn/molecule-63907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-(chloromethyl)imidazo[1,2-a]pyridine
IUPAC Traditional name
6-bromo-2-(chloromethyl)imidazo[1,2-a]pyridine
Synonyms
6-Bromo-2-(chloromethyl)imidazo[1,2-a]pyridine
6-Bromo-2-chloromethylimidazo[1,2-a]pyridine
CAS Number
136117-72-1
MDL Number
MFCD06739243
PubChem SID
162029646
PubChem CID
11622894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11622894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7008711  LogD (pH = 7.4) 2.1847427 
Log P 2.197016  Molar Refractivity 52.9039 cm3
Polarizability 19.861397 Å3 Polar Surface Area 17.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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