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871332-98-8 molecular structure
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(5-bromo-2-ethoxypyridin-3-yl)boronic acid

ChemBase ID: 298412
Molecular Formular: C7H9BBrNO3
Molecular Mass: 245.86626
Monoisotopic Mass: 244.98588555
SMILES and InChIs

SMILES:
B(c1cc(cnc1OCC)Br)(O)O
Canonical SMILES:
CCOc1ncc(cc1B(O)O)Br
InChI:
InChI=1S/C7H9BBrNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4,11-12H,2H2,1H3
InChIKey:
VXXXKWUXSALQQW-UHFFFAOYSA-N

Cite this record

CBID:298412 http://www.chembase.cn/molecule-298412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-2-ethoxypyridin-3-yl)boronic acid
IUPAC Traditional name
5-bromo-2-ethoxypyridin-3-ylboronic acid
Synonyms
5-Bromo-2-ethoxypyridine-3-boronic acid
5-BROMO-2-ETHOXYPYRIDIN-3-YLBORONIC ACID
5-溴-2-乙氧基吡啶-3-硼酸
CAS Number
871332-98-8
MDL Number
MFCD07363847
PubChem SID
180683943
PubChem CID
44886948

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44886948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9769707  H Acceptors
H Donor LogD (pH = 5.5) 1.9066603 
LogD (pH = 7.4) 1.8064891  Log P 1.9081 
Molar Refractivity 47.5947 cm3 Polarizability 19.957024 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
152-158°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
26-37-60 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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