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878194-92-4 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

ChemBase ID: 71301
Molecular Formular: C12H15BN2O2
Molecular Mass: 230.0707
Monoisotopic Mass: 230.12265813
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1c(C#N)cncc1
Canonical SMILES:
N#Cc1cnccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-6-15-8-9(10)7-14/h5-6,8H,1-4H3
InChIKey:
LUDBQHAQFBWGNI-UHFFFAOYSA-N

Cite this record

CBID:71301 http://www.chembase.cn/molecule-71301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
Synonyms
3-Cyanopyridine-4-boronic acid pinacol ester
3-Cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
3-Cyanopyridine-4-boronic acid pinacol ester
3-氰基吡啶-4-硼酸频哪酯
CAS Number
878194-92-4
MDL Number
MFCD09037481
PubChem SID
162036891
PubChem CID
44755176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44755176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4034998  LogD (pH = 7.4) 2.4035 
Log P 2.4035  Molar Refractivity 59.2778 cm3
Polarizability 24.936695 Å3 Polar Surface Area 55.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
97-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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