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1138444-04-8 molecular structure
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5-iodo-2,3-dimethoxypyridine

ChemBase ID: 32526
Molecular Formular: C7H8INO2
Molecular Mass: 265.04839
Monoisotopic Mass: 264.9599765
SMILES and InChIs

SMILES:
c1(c(ncc(c1)I)OC)OC
Canonical SMILES:
COc1cc(I)cnc1OC
InChI:
InChI=1S/C7H8INO2/c1-10-6-3-5(8)4-9-7(6)11-2/h3-4H,1-2H3
InChIKey:
CGVJUVQHBWCVFC-UHFFFAOYSA-N

Cite this record

CBID:32526 http://www.chembase.cn/molecule-32526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2,3-dimethoxypyridine
IUPAC Traditional name
5-iodo-2,3-dimethoxypyridine
Synonyms
5-Iodo-2,3-dimethoxypyridine
5-Iodo-2,3-dimethoxypyridine
CAS Number
1138444-04-8
MDL Number
MFCD11857673
PubChem SID
160995833
PubChem CID
46736769

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9636173  LogD (pH = 7.4) 1.9636327 
Log P 1.9636328  Molar Refractivity 50.5035 cm3
Polarizability 19.795494 Å3 Polar Surface Area 31.35 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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H8INO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000536 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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