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445264-60-8 molecular structure
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3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 10557
Molecular Formular: C12H18BNO3
Molecular Mass: 235.08722
Monoisotopic Mass: 235.13797384
SMILES and InChIs

SMILES:
c1(cncc(c1)B1OC(C(O1)(C)C)(C)C)OC
Canonical SMILES:
COc1cncc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9/h6-8H,1-5H3
InChIKey:
HENXUFOAGXNWKH-UHFFFAOYSA-N

Cite this record

CBID:10557 http://www.chembase.cn/molecule-10557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
5-Methoxypyridine-3-boronic acid, pinacol ester
(3-Methoxypyridin-5-yl)boronic acid pinacol ester
(5-Methoxypyridin-3-yl)boronic acid pinacol ester
2-(5-Methoxypyridin-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine
3-Methoxy-5-(pinacolboranato)pyridine
5-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine
5-Methoxy-3-pyridineboronic acid pinacol ester
3-Methoxy-5-pyridineboronic acid pinacol ester
3-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine
3-METHOXYPYRIDINE-5-BORONIC ACID PINACOL ESTER
5-甲氧基-3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)吡啶
5-甲氧基-3-吡啶硼酸频哪醇酯
CAS Number
445264-60-8
MDL Number
MFCD03412068
PubChem SID
160973864
24884859
PubChem CID
3866161

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3318121  LogD (pH = 7.4) 2.3357496 
Log P 2.3358  Molar Refractivity 60.0194 cm3
Polarizability 25.621578 Å3 Polar Surface Area 40.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-108 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H18BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676624 external link
Application
Heterocyclic boronate ester for use in Suzuki-Miyaura aryl-aryl cross-coupling.
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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