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1087659-27-5 molecular structure
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2,6-diiodo-5-methoxypyridin-3-ol

ChemBase ID: 32491
Molecular Formular: C6H5I2NO2
Molecular Mass: 376.91834
Monoisotopic Mass: 376.84097441
SMILES and InChIs

SMILES:
c1(c(nc(c(c1)OC)I)I)O
Canonical SMILES:
COc1cc(O)c(nc1I)I
InChI:
InChI=1S/C6H5I2NO2/c1-11-4-2-3(10)5(7)9-6(4)8/h2,10H,1H3
InChIKey:
CAXKKABEHHHUEV-UHFFFAOYSA-N

Cite this record

CBID:32491 http://www.chembase.cn/molecule-32491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diiodo-5-methoxypyridin-3-ol
IUPAC Traditional name
2,6-diiodo-5-methoxypyridin-3-ol
Synonyms
2,6-Diiodo-5-methoxypyridin-3-ol
2,6-Diiodo-5-methoxypyridin-3-ol
CAS Number
1087659-27-5
MDL Number
MFCD11857637
PubChem SID
160995798
PubChem CID
45361762

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1059  H Acceptors
H Donor LogD (pH = 5.5) 2.2070138 
LogD (pH = 7.4) 1.7638158  Log P 2.217401 
Molar Refractivity 58.4864 cm3 Polarizability 23.672009 Å3
Polar Surface Area 42.35 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)
C6H5I2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000497 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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