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163105-89-3 molecular structure
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(6-methoxypyridin-3-yl)boronic acid

ChemBase ID: 10044
Molecular Formular: C6H8BNO3
Molecular Mass: 152.94362
Monoisotopic Mass: 153.05972352
SMILES and InChIs

SMILES:
c1(cnc(cc1)OC)B(O)O
Canonical SMILES:
COc1ccc(cn1)B(O)O
InChI:
InChI=1S/C6H8BNO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
InChIKey:
DHADXDMPEUWEAS-UHFFFAOYSA-N

Cite this record

CBID:10044 http://www.chembase.cn/molecule-10044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-methoxypyridin-3-yl)boronic acid
IUPAC Traditional name
6-methoxypyridin-3-ylboronic acid
Synonyms
2-Methoxy-5-pyridineboronic acid
2-Methoxypyridine-5-boronic acid
(6-methoxypyridin-3-yl)boranediol
2-Methoxy-5-pyridylboronic acid
2-Methoxypyridine-5-boronic acid
2-Methoxy-5-pyridineboronic acid
6-Methoxy-3-pyridinylboronic acid
2-甲氧基吡啶-5-硼酸
2-甲氧基-5-吡啶硼酸
6-甲氧基-3-吡啶硼酸
CAS Number
163105-89-3
MDL Number
MFCD02093044
Beilstein Number
9119950
PubChem SID
24882872
160973351
PubChem CID
2734368

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5298  H Acceptors
H Donor LogD (pH = 5.5) 0.77332336 
LogD (pH = 7.4) 0.7428904  Log P 0.7738 
Molar Refractivity 35.2233 cm3 Polarizability 15.184434 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-133°C expand Show data source
135-140 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.918 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, AIR SENSITIVE, KEEP COLD expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H8BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637610 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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