2-(tert-Butoxycarbonyloxy)phenylboronic acid pinacol ester
Product Information
Molecular Formula
(CH3)3COCOOC6H4BO2C2(CH3)4
Molecular Weight
320.19
Description
2-(tert-Butoxycarbonyloxy)phenylboronic acid pinacol ester is a boronic acid ester derivative often used in biomedicine. This product plays an essential role in the synthesis of drugs for cardiovascular and pulmonary diseases, specifically vasodilators and bronchodilators.
Synonyms
tert-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbonate, tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
IUPAC Name
tert-butyl [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2OC(=O)OC(C)(C)C
InChI
InChI=1S/C17H25BO5/c1-15(2,3)21-14(19)20-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3
InChI Key
JWSZKSKLMRKJHM-UHFFFAOYSA-N
Melting Point
73-77 °C (lit.)
Flash Point
Not applicable
Purity
97%
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
320.1795041 g/mol
Monoisotopic Mass
320.1795041 g/mol
Topological Polar Surface Area
54Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
425
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
