Home > Compound List > Compound details
1203499-21-1 molecular structure
click picture or here to close

2-chloro-6-iodo-5-methylpyridin-3-ol

ChemBase ID: 50563
Molecular Formular: C6H5ClINO
Molecular Mass: 269.46747
Monoisotopic Mass: 268.91043947
SMILES and InChIs

SMILES:
c1(c(nc(c(c1)O)Cl)I)C
Canonical SMILES:
Cc1cc(O)c(nc1I)Cl
InChI:
InChI=1S/C6H5ClINO/c1-3-2-4(10)5(7)9-6(3)8/h2,10H,1H3
InChIKey:
QJKYNGZBHYGYFO-UHFFFAOYSA-N

Cite this record

CBID:50563 http://www.chembase.cn/molecule-50563.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-iodo-5-methylpyridin-3-ol
IUPAC Traditional name
2-chloro-6-iodo-5-methylpyridin-3-ol
Synonyms
2-Chloro-6-iodo-5-methylpyridin-3-ol
2-Chloro-6-iodo-5-methylpyridin-3-ol
CAS Number
1203499-21-1
MDL Number
MFCD13563047
PubChem SID
162055326
PubChem CID
46318109

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.990281  H Acceptors
H Donor LogD (pH = 5.5) 2.73766 
LogD (pH = 7.4) 2.221775  Log P 2.7511835 
Molar Refractivity 49.8599 cm3 Polarizability 19.241293 Å3
Polar Surface Area 33.12 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)
C6H5ClINO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000751 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