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659742-21-9 molecular structure
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(6-methylpyridin-3-yl)boronic acid

ChemBase ID: 67645
Molecular Formular: C6H8BNO2
Molecular Mass: 136.94422
Monoisotopic Mass: 137.0648089
SMILES and InChIs

SMILES:
c1(ccc(cn1)B(O)O)C
Canonical SMILES:
Cc1ccc(cn1)B(O)O
InChI:
InChI=1S/C6H8BNO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3
InChIKey:
MZUSCPDSQJSBSY-UHFFFAOYSA-N

Cite this record

CBID:67645 http://www.chembase.cn/molecule-67645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-methylpyridin-3-yl)boronic acid
IUPAC Traditional name
6-methylpyridin-3-ylboronic acid
Synonyms
2-Methyl-5-pyridinylboronic acid
2-Methylpyridine-5-boronic acid
2-Methyl-5-boronopyridine
6-Methylpyridine-3-boronic acid
CAS Number
659742-21-9
1072952-30-7
MDL Number
MFCD06801736
PubChem SID
162033380
PubChem CID
2763081

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.511644  H Acceptors
H Donor LogD (pH = 5.5) 0.43460834 
LogD (pH = 7.4) 0.46530658  Log P 0.4985 
Molar Refractivity 33.0381 cm3 Polarizability 14.402947 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-100°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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