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903899-13-8 molecular structure
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(6-hydroxypyridin-3-yl)boronic acid

ChemBase ID: 288033
Molecular Formular: C5H6BNO3
Molecular Mass: 138.91704
Monoisotopic Mass: 139.04407346
SMILES and InChIs

SMILES:
OB(c1ccc(O)nc1)O
Canonical SMILES:
Oc1ccc(cn1)B(O)O
InChI:
InChI=1S/C5H6BNO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3,9-10H,(H,7,8)
InChIKey:
YUOLAYZNDYRBEZ-UHFFFAOYSA-N

Cite this record

CBID:288033 http://www.chembase.cn/molecule-288033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-hydroxypyridin-3-yl)boronic acid
IUPAC Traditional name
6-hydroxypyridin-3-ylboronic acid
Synonyms
6-Hydroxypyridin-3-ylboronic acid
CAS Number
903899-13-8
PubChem SID
180673564
PubChem CID
46738764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.533388  H Acceptors
H Donor LogD (pH = 5.5) 0.7416787 
LogD (pH = 7.4) 0.71144885  Log P 0.7421 
Molar Refractivity 30.741 cm3 Polarizability 13.286986 Å3
Polar Surface Area 73.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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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