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944805-60-1 molecular structure
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5-bromo-2-iodo-3-methoxypyridine

ChemBase ID: 23789
Molecular Formular: C6H5BrINO
Molecular Mass: 313.91847
Monoisotopic Mass: 312.85992379
SMILES and InChIs

SMILES:
c1(cnc(c(c1)OC)I)Br
Canonical SMILES:
COc1cc(Br)cnc1I
InChI:
InChI=1S/C6H5BrINO/c1-10-5-2-4(7)3-9-6(5)8/h2-3H,1H3
InChIKey:
JHZQBZOJQDBRHT-UHFFFAOYSA-N

Cite this record

CBID:23789 http://www.chembase.cn/molecule-23789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-iodo-3-methoxypyridine
IUPAC Traditional name
5-bromo-2-iodo-3-methoxypyridine
Synonyms
5-Bromo-2-iodo-3-methoxypyridine
5-Bromo-2-iodo-3-methoxypyridine
CAS Number
944805-60-1
MDL Number
MFCD09859111
PubChem SID
160987096
PubChem CID
24229211

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3281863  LogD (pH = 7.4) 2.3281868 
Log P 2.3281868  Molar Refractivity 51.0577 cm3
Polarizability 20.460814 Å3 Polar Surface Area 22.12 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5BrINO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000418 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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