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1072945-75-5 molecular structure
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(6-bromo-4-methylpyridin-3-yl)boronic acid

ChemBase ID: 296393
Molecular Formular: C6H7BBrNO2
Molecular Mass: 215.84028
Monoisotopic Mass: 214.97532087
SMILES and InChIs

SMILES:
B(c1cnc(cc1C)Br)(O)O
Canonical SMILES:
OB(c1cnc(cc1C)Br)O
InChI:
InChI=1S/C6H7BBrNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
InChIKey:
SVONARQIVBDOGB-UHFFFAOYSA-N

Cite this record

CBID:296393 http://www.chembase.cn/molecule-296393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromo-4-methylpyridin-3-yl)boronic acid
IUPAC Traditional name
6-bromo-4-methylpyridin-3-ylboronic acid
Synonyms
6-Bromo-4-methylpyridine-3-boronic acid
6-溴-4-甲基吡啶-3-硼酸
CAS Number
1072945-75-5
MDL Number
MFCD09037489
PubChem SID
180681924
PubChem CID
44755184

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44755184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.419978  H Acceptors
H Donor LogD (pH = 5.5) 1.9838591 
LogD (pH = 7.4) 1.9449887  Log P 1.9844 
Molar Refractivity 41.9528 cm3 Polarizability 17.365602 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-165°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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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