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957062-85-0 molecular structure
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(4-bromo-6-chloropyridin-3-yl)boronic acid

ChemBase ID: 90128
Molecular Formular: C5H4BBrClNO2
Molecular Mass: 236.25876
Monoisotopic Mass: 234.92069845
SMILES and InChIs

SMILES:
n1cc(c(cc1Cl)Br)B(O)O
Canonical SMILES:
OB(c1cnc(cc1Br)Cl)O
InChI:
InChI=1S/C5H4BBrClNO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2,10-11H
InChIKey:
LFWCFEIUOQWFAY-UHFFFAOYSA-N

Cite this record

CBID:90128 http://www.chembase.cn/molecule-90128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-6-chloropyridin-3-yl)boronic acid
IUPAC Traditional name
4-bromo-6-chloropyridin-3-ylboronic acid
Synonyms
4-Bromo-6-chloropyridine-3-boronic acid
4-Bromo-2-chloropyridine-5-boronic acid
CAS Number
957062-85-0
PubChem SID
162076983
PubChem CID
44119591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59363 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.126512  H Acceptors
H Donor LogD (pH = 5.5) 2.0073805 
LogD (pH = 7.4) 1.934041  Log P 2.0084 
Molar Refractivity 41.9355 cm3 Polarizability 17.642673 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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