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372963-48-9 molecular structure
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(4-methylpyridin-2-yl)boronic acid

ChemBase ID: 83381
Molecular Formular: C6H8BNO2
Molecular Mass: 136.94422
Monoisotopic Mass: 137.0648089
SMILES and InChIs

SMILES:
n1ccc(cc1B(O)O)C
Canonical SMILES:
OB(c1nccc(c1)C)O
InChI:
InChI=1S/C6H8BNO2/c1-5-2-3-8-6(4-5)7(9)10/h2-4,9-10H,1H3
InChIKey:
CGRJYCBMVWNLPD-UHFFFAOYSA-N

Cite this record

CBID:83381 http://www.chembase.cn/molecule-83381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methylpyridin-2-yl)boronic acid
IUPAC Traditional name
4-methylpyridin-2-ylboronic acid
Synonyms
4-Methylpyridine-2-boronic acid
CAS Number
372963-48-9
MDL Number
MFCD03093330
PubChem SID
162070499
PubChem CID
2762744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.028862  H Acceptors
H Donor LogD (pH = 5.5) 1.4914382 
LogD (pH = 7.4) 1.4023583  Log P 1.4937 
Molar Refractivity 33.8013 cm3 Polarizability 14.405496 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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