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902148-83-8 molecular structure
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(2-hydroxypyridin-4-yl)boronic acid

ChemBase ID: 88297
Molecular Formular: C5H6BNO3
Molecular Mass: 138.91704
Monoisotopic Mass: 139.04407346
SMILES and InChIs

SMILES:
n1c(cc(cc1)B(O)O)O
Canonical SMILES:
Oc1nccc(c1)B(O)O
InChI:
InChI=1S/C5H6BNO3/c8-5-3-4(6(9)10)1-2-7-5/h1-3,9-10H,(H,7,8)
InChIKey:
JCYJDDDSHUVYNE-UHFFFAOYSA-N

Cite this record

CBID:88297 http://www.chembase.cn/molecule-88297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxypyridin-4-yl)boronic acid
IUPAC Traditional name
2-hydroxypyridin-4-ylboronic acid
Synonyms
4-Boronopyridin-2-ol
2-Hydroxypyridine-4-boronic acid
CAS Number
902148-83-8
PubChem SID
162075274
PubChem CID
23546917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR40293 external link Add to cart Please log in.
Data Source Data ID
PubChem 23546917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.460579  H Acceptors
H Donor LogD (pH = 5.5) 0.7416261 
LogD (pH = 7.4) 0.70607233  Log P 0.7421 
Molar Refractivity 30.741 cm3 Polarizability 13.28799 Å3
Polar Surface Area 73.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store at -20°C/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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