4-Cyanomethoxy-3,5-dimethylphenylboronic acid pinacol ester
Product Information
Molecular Formula
C16H22BNO3
Molecular Weight
287.16
Description
4-Cyanomethoxy-3,5-dimethylphenylboronic acid pinacol ester is a versatile compound extensively utilized in biomedical research. It serves as a valuable reagent for the synthesis of various pharmaceutical drugs. This product finds application in the drug development of certain cancers and inflammatory diseases due to its potent inhibitory effects on specific cellular pathways.
Synonyms
2-(2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetonitrile; 2-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile; 4-Cyanomethoxy-3,5-dimethylphenylboronic acid, pinacol ester; 4-Cyanomethoxy-3,5-dimethylphenylboronic acid pinacol ester; [2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
IUPAC Name
2-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)C)OCC#N)C
InChI
InChI=1S/C16H22BNO3/c1-11-9-13(10-12(2)14(11)19-8-7-18)17-20-15(3,4)16(5,6)21-17/h9-10H,8H2,1-6H3
InChI Key
JUBYKYNIXFNKIL-UHFFFAOYSA-N
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
287.1692737 g/mol
Monoisotopic Mass
287.1692737 g/mol
Topological Polar Surface Area
51.5Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
401
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
