(3-Phthalimidomethylphenyl)boronic acid pinacol ester

Product Information

Molecular Formula:
C21H22BNO4
Molecular Weight:
363.21
Description
(3-Phthalimidomethylphenyl)boronic acid pinacol ester is a boronic ester used in biomedical industry as an intermediate compound. It plays a crucial role in cancer research and development, aiding the synthesis of targeted chemotherapy drugs.
Synonyms
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)isoindoline-1,3-dione; (3-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER; 2-[3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-isoindole-1,3-dione; 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione; (3-Phthalimidomethylphenyl)boronic acid, pinacol ester; 2-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Name
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3
InChI Key
VUVHVGXLUGUXHJ-UHFFFAOYSA-N
Flash Point
Not applicable

Safety Information

Hazards
H301 - H317
Precautionary Statement
P280 - P301 + P310

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
363.1641883 g/mol
Monoisotopic Mass
363.1641883 g/mol
Topological Polar Surface Area
55.8Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
579
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-2011098311-A1 Compositions for treatment of cystic fibrosis and other chronic diseases 2009-10-22
US-2014121208-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases 2009-10-22
US-2014329814-A2 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases 2009-10-22
US-2015150879-A2 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases 2009-10-22
US-2015231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases 2009-10-22
CA-2728985-A1 Modulators of atp-binding cassette transporters for treating cystic fibrosis 2007-06-29
WO-2009006315-A1 Modulators of atp-binding cassette transporters for treating cystic fibrosis 2007-06-29
AU-2006336504-A1 1-(benzo [D] [1,3] dioxol-5-yl) -N- (phenyl) cyclopropane- carboxamide derivatives and related compounds as modulators of ATP-Binding Cassette transporters for the treatment of Cystic Fibrosis 2005-12-28
AU-2006336504-B2 1-(benzo [D] [1,3] dioxol-5-yl) -N- (phenyl) cyclopropane- carboxamide derivatives and related compounds as modulators of ATP-Binding Cassette transporters for the treatment of Cystic Fibrosis 2005-12-28
AU-2006336504-C1 1-(benzo [D] [1,3] dioxol-5-yl) -N- (phenyl) cyclopropane- carboxamide derivatives and related compounds as modulators of ATP-Binding Cassette transporters for the treatment of Cystic Fibrosis 2005-12-28
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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