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850864-59-4 molecular structure
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(5-bromo-2-methoxypyridin-3-yl)boronic acid

ChemBase ID: 87763
Molecular Formular: C6H7BBrNO3
Molecular Mass: 231.83968
Monoisotopic Mass: 230.97023549
SMILES and InChIs

SMILES:
n1c(c(cc(c1)Br)B(O)O)OC
Canonical SMILES:
COc1ncc(cc1B(O)O)Br
InChI:
InChI=1S/C6H7BBrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
InChIKey:
KIMPFSRSIJTVLK-UHFFFAOYSA-N

Cite this record

CBID:87763 http://www.chembase.cn/molecule-87763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-2-methoxypyridin-3-yl)boronic acid
IUPAC Traditional name
5-bromo-2-methoxypyridin-3-ylboronic acid
Synonyms
5-Bromo-2-methoxypyridine-3-boronic acid 97%
5-Bromo-2-methoxypyridine-3-boronic acid
5-BROMO-2-METHOXYPYRIDINE-3-BORONIC ACID
5-溴-2-甲氧基吡啶-3-硼酸
CAS Number
850864-59-4
MDL Number
MFCD04973352
PubChem SID
162074803
PubChem CID
23005340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23005340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9797816  H Acceptors
H Donor LogD (pH = 5.5) 1.5641694 
LogD (pH = 7.4) 1.4645747  Log P 1.5656 
Molar Refractivity 42.8461 cm3 Polarizability 18.159588 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220-223°C expand Show data source
Storage Warning
Irritant 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
26-37-60 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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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