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758699-74-0 molecular structure
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4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 77879
Molecular Formular: C12H18BNO3
Molecular Mass: 235.08722
Monoisotopic Mass: 235.13797384
SMILES and InChIs

SMILES:
n1cc(c(cc1)OC)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
COc1ccncc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-8-14-7-6-10(9)15-5/h6-8H,1-5H3
InChIKey:
FVHUFNSLTSKBDN-UHFFFAOYSA-N

Cite this record

CBID:77879 http://www.chembase.cn/molecule-77879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
4-Methoxy-3-pyridineboronic acid pinacol ester
4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
4-Methoxypyridine-3-boronic acid, pinacol ester
4-METHOXY-3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDINE
4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
4-甲氧基吡啶-3-硼酸频哪醇酯
CAS Number
758699-74-0
MDL Number
MFCD07367561
PubChem SID
162042722
PubChem CID
44118676

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0927217  LogD (pH = 7.4) 2.3314095 
Log P 2.3358  Molar Refractivity 60.0194 cm3
Polarizability 25.619879 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
168-172 °C expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C12H18BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 717673 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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