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1073353-83-9 molecular structure
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6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

ChemBase ID: 290129
Molecular Formular: C12H15BN2O2
Molecular Mass: 230.0707
Monoisotopic Mass: 230.12265813
SMILES and InChIs

SMILES:
N#Cc1cnc(B2OC(C)(C)C(C)(C)O2)cc1
Canonical SMILES:
N#Cc1ccc(nc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-6-5-9(7-14)8-15-10/h5-6,8H,1-4H3
InChIKey:
USYWPRFJTBASTH-UHFFFAOYSA-N

Cite this record

CBID:290129 http://www.chembase.cn/molecule-290129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
IUPAC Traditional name
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
Synonyms
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
5-CYANOPYRIDINE-2-BORONIC ACID PINACOL ESTER
CAS Number
1073353-83-9
PubChem SID
180675660
PubChem CID
17750467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1021  LogD (pH = 7.4) 3.1021 
Log P 3.1021  Molar Refractivity 59.5913 cm3
Polarizability 24.938816 Å3 Polar Surface Area 55.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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