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1131335-43-7 molecular structure
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2-bromo-5-iodo-3-methoxypyridine

ChemBase ID: 32487
Molecular Formular: C6H5BrINO
Molecular Mass: 313.91847
Monoisotopic Mass: 312.85992379
SMILES and InChIs

SMILES:
c1(cnc(c(c1)OC)Br)I
Canonical SMILES:
COc1cc(I)cnc1Br
InChI:
InChI=1S/C6H5BrINO/c1-10-5-2-4(8)3-9-6(5)7/h2-3H,1H3
InChIKey:
RAUFNFDODWPVMT-UHFFFAOYSA-N

Cite this record

CBID:32487 http://www.chembase.cn/molecule-32487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-iodo-3-methoxypyridine
IUPAC Traditional name
2-bromo-5-iodo-3-methoxypyridine
Synonyms
2-Bromo-5-iodo-3-methoxypyridine
2-Bromo-5-iodo-3-methoxypyridine
CAS Number
1131335-43-7
MDL Number
MFCD11857633
PubChem SID
160995794
PubChem CID
46736748

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5011208  LogD (pH = 7.4) 2.5011213 
Log P 2.5011213  Molar Refractivity 52.1918 cm3
Polarizability 20.431194 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 - ADE000493 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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