Home > Compound List > Compound details
578007-66-6 molecular structure
click picture or here to close

5-bromo-3-iodo-2-methoxypyridine

ChemBase ID: 16273
Molecular Formular: C6H5BrINO
Molecular Mass: 313.91847
Monoisotopic Mass: 312.85992379
SMILES and InChIs

SMILES:
c1(cnc(c(c1)I)OC)Br
Canonical SMILES:
COc1ncc(cc1I)Br
InChI:
InChI=1S/C6H5BrINO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3
InChIKey:
ZKVDYKJRRHTPLT-UHFFFAOYSA-N

Cite this record

CBID:16273 http://www.chembase.cn/molecule-16273.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-iodo-2-methoxypyridine
IUPAC Traditional name
5-bromo-3-iodo-2-methoxypyridine
Synonyms
5-Bromo-3-iodo-2-methoxypyridine
5-Bromo-3-iodo-2-methoxy-pyridine
5-BROMO-3-IODO-2-METHOXYPYRIDINE
5-Bromo-3-iodo-2-methoxy-pyridine
5-溴-3-碘-2-甲氧基吡啶
CAS Number
578007-66-6
MDL Number
MFCD05663522
PubChem SID
160979580
PubChem CID
1519406

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8900561  LogD (pH = 7.4) 2.8900568 
Log P 2.8900568  Molar Refractivity 51.6631 cm3
Polarizability 20.39248 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81.7-81.9°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H5BrINO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000276 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle