3-(cyanomethyl)benzeneboronic acid pinacol ester

Product Information

Molecular Formula:
C14H18BNO2
Molecular Weight:
243.11
Description
3-(Cyanomethyl)benzeneboronic acid pinacol ester is a crucial product used in the biomedical industry. It is commonly employed in the synthesis of various pharmaceutical intermediates and organic compounds due to its unique chemical properties. This versatile compound plays a vital role in the treatment of several diseases and the development of new drugs, making it an indispensable tool in biomedicine.
Synonyms
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile; 3-Cyanomethylphenylboronic acid, pinacol ester; 3-(CYANOMETHYL)BENZENEBORONIC ACID PINACOL ESTER; 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile; 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile; (3-(CYANOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER; (3-Cyanomethyl)phenylboronic acid pinacol ester
IUPAC Name
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CC#N
InChI
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10H,8H2,1-4H3
InChI Key
LIWPKYSGWSFPEE-UHFFFAOYSA-N
Flash Point
Not applicable

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
243.1430590 g/mol
Monoisotopic Mass
243.1430590 g/mol
Topological Polar Surface Area
42.2Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
342
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-2021214366-A1 Bicyclic heterocycles as fgfr inhibitors 2020-01-15
WO-2020208139-A1 Inhibitors of notch signalling pathway and use thereof in treatment of cancers 2019-04-10
AU-2020271268-A1 Inhibitors of notch signalling pathway and use thereof in treatment of cancers 2019-04-10
EP-3953335-A1 Inhibitors of notch signalling pathway and use thereof in treatment of cancers 2019-04-10
US-2020299277-A1 Piperazine derivatives as magl inhibitors 2017-10-10
EP-3694840-B1 Piperazine derivatives as magl inhibitors 2017-10-10
US-10053465-B2 Pyrrolopyrimidine derivatives as TAM inhibitors 2015-08-26
US-10519163-B2 Pyrrolopyrimidine derivatives as TAM inhibitors 2015-08-26
US-2017057965-A1 Pyrrolopyrimidine derivatives as tam inhibitors 2015-08-26
US-2019031663-A1 Pyrrolopyrimidine derivatives as tam inhibitors 2015-08-26
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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