6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2h)-one

Name: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2h)-one
Brand: ChemScene
Availability: InStock
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CAS No. 1219130-56-9
Cat. No. CS-0174968
Molecule weight271.12
Purity≥97%
MDL No.None

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6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2h)-one|CS-0174968

Structure of 1219130-56-9

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General Information

CAS No. 1219130-56-9
Cat. No. CS-0174968
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₅H₁₈BNO₃
Molecular Weight 271.12
Synonym(s) 6-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-2H-isoquinolin-1-one
SMILES CC1(C(C)(OB(O1)C2=CC3=C(C(NC=C3)=O)C=C2)C)C

Description

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2H)-one delivers a boronate-functionalized isoquinolinone scaffold with enhanced stability and compatibility in cross-coupling reactions. This bench-stable reagent integrates seamlessly into Suzuki-Miyaura protocols, enabling efficient C–C bond formation under mild conditions. The tetramethyl-1,3,2-dioxaborolane moiety ensures high reactivity and low byproduct formation, while the electron-deficient isoquinolinone core facilitates selective coupling.

Application

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2H)-one serves as a versatile boronate building block for palladium-catalyzed cross-coupling reactions. Its isoquinolin-1(2H)-one core provides a rigid, electron-deficient scaffold with enhanced metabolic stability, enabling efficient incorporation into complex molecular architectures. The tetramethylborolane moiety ensures excellent bench stability, low toxicity, and compatibility with diverse functional groups, facilitating rapid diversification in medicinal chemistry campaigns and materials synthesis.

Synthesis

Route1
- In-stock
  
  73183-34-3
- In-stock
  
  82827-09-6
- ~45%
- In-stock
  
  1219130-56-9
References
- Niculescu-Duvaz, Dan; Niculescu-Duvaz, Ion; Suijkerbuijk, Bart M.J.M.; Menard, Delphine; Zambon, Alfonso; Davies, Lawrence; Pons, Jean-Francois; Whittaker, Steven; Marais, Richard; Springer, Caroline J. Bioorganic and Medicinal Chemistry, 2013 , vol. 21, # 5 p. 1284 - 1304
Route2
- In-stock
  
  147497-32-3
- In-stock
  
  73183-34-3
- ~%
- In-stock
  
  1219130-56-9
References
- IRM LLC; NOVARTIS AG; CHATTERJEE, Arnab Kumar; NAGLE, Advait Suresh; PARASELLI, Prasuna; LEONG, Seh Yong; ROLAND, Jason Thomas; MISHRA, Pranab Kumar; YEUNG, Bryan KS; ZOU, Bin Patent: WO2014/78813 A1, 2014 ; Location in patent: Page/Page column 122 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 51.32
LogP 1.8273
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Isoquinoline compounds

Key Words

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6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2h)-one

CAS No. 1219130-56-9

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