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16727-44-9 molecular structure
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3,5-dibromo-2,6-dimethoxypyridine

ChemBase ID: 296496
Molecular Formular: C7H7Br2NO2
Molecular Mass: 296.94398
Monoisotopic Mass: 294.88435247
SMILES and InChIs

SMILES:
COc1c(cc(c(n1)OC)Br)Br
Canonical SMILES:
COc1nc(OC)c(cc1Br)Br
InChI:
InChI=1S/C7H7Br2NO2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h3H,1-2H3
InChIKey:
SQWUBNSHUMRETN-UHFFFAOYSA-N

Cite this record

CBID:296496 http://www.chembase.cn/molecule-296496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-2,6-dimethoxypyridine
IUPAC Traditional name
3,5-dibromo-2,6-dimethoxypyridine
Synonyms
3,5-Dibromo-2,6-dimethoxypyridine
3,5-二溴-2,6-二甲氧基吡啶
CAS Number
16727-44-9
MDL Number
MFCD00955954
PubChem SID
180682027
PubChem CID
42553050

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1666512  LogD (pH = 7.4) 3.1666512 
Log P 3.1666512  Molar Refractivity 52.7001 cm3
Polarizability 20.566196 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-87°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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