131002-09-0

Basic information

• Product Name: 6-chloroisoquinolin-1(2H)-one
• Synonyms: 6-chloroisoquinolin-1(2H)-one;6-chloroisoquinolin-1-ol;6-chloro-1(2H)-Isoquinolinone;6-chloro-2H-isoquinolin-1-one;6-chloro-1,2-dihydroisoquinolin-1-one
• CAS NO: 131002-09-0
• Molecular Formula: C₉H₆ClNO
• Molecular Weight: 179.60304
• Mol File: 131002-09-0.mol

Chemical Properties

• Boiling Point: 430.374 °C at 760 mmHg
• Flash Point: 214.083 °C
• Appearance: /
• Density: 1.34 g/cm³
• Vapor Pressure: 0.0±1.0 mmHg at 25°C
• Refractive Index: 1.609
• Storage Temp.: 2-8°C
• PKA: 12.06±0.20(Predicted)
• CAS DataBase Reference: 6-chloroisoquinolin-1(2H)-one(CAS DataBase Reference)
• NIST Chemistry Reference: 6-chloroisoquinolin-1(2H)-one(131002-09-0)
• EPA Substance Registry System: 6-chloroisoquinolin-1(2H)-one(131002-09-0)

Safety Data

• Hazardous Substances Data: 131002-09-0(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
6-Chloroisoquinolin-1(2H)-one is used as a building block for the synthesis of various biologically active molecules, contributing to the development of new drugs with potential therapeutic applications.
Used in Medicinal Chemistry:
6-Chloroisoquinolin-1(2H)-one is used as a pharmaceutical intermediate in the synthesis of drugs, facilitating the creation of novel compounds with improved pharmacological properties.
Used in Drug Development:
6-Chloroisoquinolin-1(2H)-one is utilized in the exploration of its chemical and physical properties, such as solubility, stability, and reactivity, to enhance its potential as a valuable component in drug formulations and therapeutic agents.

InChI:InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)

Upstream product

• 131002-04-5 4-chloro-2-ethenylbenzamide 
• 131002-01-2 2-bromo-4-chlorobenzamide 
• 22246-02-2 6-chloro-3,4-dihydro-1(2H)-isoquinolinone 
• 13078-79-0 2-(3-chlorophenyl)ethylamine 
• 13162-05-5 n-vinylformamide 
• 74-11-3 para-chlorobenzoic acid 
• 62882-02-4 6-chloroisoquinoline 
• 57381-49-4 2-bromo-4-chloro-benzonitrile 
• 21900-44-7 4-chloro-2-methylbenzoyl chloride 
• 7499-07-2 4-chloro-2-methylbenzoic acid 

Downstream Products

• 444898-43-5 C₃₅H₂₆ClNO₈ 
• 630421-73-7 1,6-dichloroisoquinoline 

Relevant articles and documents

Synthesis of Isoquinolones by Sequential Suzuki Coupling of 2-Halobenzonitriles with Vinyl Boronate Followed by Cyclization

A novel, facile, and expeditious two-step synthesis of 3,4-unsubstituted isoquinolin-1(2H)-ones from a Suzuki cross-coupling between 2-halobenzonitriles and commercially available vinyl boronates followed by platinum-catalyzed nitrile hydrolysis and cyclization is described.

Light-induced [2 + 2] cycloadditions for the construction of cyclobutane-fused pyridinyl sulfonyl fluorides

Cyclobutanes are an important class of motifs present in a wide range of natural products and other biologically significant molecules. A photocatalytic [2 + 2] cycloaddition between pyridones or isoquinolones and ethenesulfonyl fluoride was achieved, providing a portal to a class of unique cyclobutane-fused pyridinyl sulfonyl fluorides with quaternary rigid rings (30 examples). Further applications of these novel sulfonyl fluoride molecules in SuFEx click chemistry were also accomplished, providing the corresponding sulfonates and sulphonamides with reasonable yields.

SUBSTITUTED ARYLMETHYLUREAS AND HETEROARYLMETHYLUREAS, ANALOGUES THEREOF, AND METHODS USING SAME

The present invention includes substituted arylmethyl ureas and heteroarylmethyl-ureas, and compositions comprising the same, that can be used to treat or prevent hepatitis B virus (HBV) infections in a patient.

Aromatic compounds and preparation method and application thereof

The invention discloses aromatic compounds and a preparation method and application thereof. The preparation method of the aromatic compounds includes the step of performing a cyclization reaction between an amide compound and a benzoic acid compound in the presence of a rhodium catalyst, a metal oxidant and base, wherein the aromatic compounds are isoquinolinone compounds or isocoumarin derivatives, and the amide compound is N-vinylformamide or N-vinylacetamide. Through the synergistic effect of the rhodium catalyst, the metal oxidant and the base, the isoquinolinone compounds or isocoumarinderivatives are obtained through the one-step reaction between the benzoic acid compound and the amide compound. The reaction has simple operation, the raw materials are cheap and easily available, reaction substrates can be selected flexibly according to the required isoquinolinone compounds and the isocoumarin derivatives, and the synthesized isoquinolinone compounds and the isocoumarin derivatives can be used as a backbone structure in multiple biologically active molecules and natural products, and have high practicality.

Divergent Synthesis of Isoquinolone and Isocoumarin Derivatives by the Annulation of Benzoic Acid with N-Vinyl Amide

A simple and efficient method for the synthesis of isoquinolone and isocoumarin derivatives is reported. The method for the first time provides a one-step divergent synthesis of important isoquinolone and isocoumarin skeletons from benzoic acid by switching the coupling partners. In addition, a reliable mechanism has been proposed on the basis of experimental investigations, including kinetic isotope effect experiments, 13C labeling experiments, time-tracking experiments, and competitive experiments, as well as DFT calculation studies.

Novel Organic Light Emitting Materials

Novel phosphorescent metal complexes containing 2-phenylisoquinoline ligands with at least two substituents on the isoquinoline ring are provided. The disclosed compounds have low sublimation temperatures that allow for ease of purification and fabrication into a variety of OLED devices.

NEW BICYCLIC DIHYDROISOQUINOLINE-1-ONE DERIVATIVES

The invention provides novel compounds having the general formula (I) wherein R1, R2, R3, R4? R5, R6, A1, A2, A3, A4, A5 and n are as described herein,compositions including the compounds and methods of using the compounds as aldosterone synthase (CYP11B2 or CYP11B1) inhibitors for the treatment or prophylaxis of chronic kidney disease, congestive heart failure, hypertension, primary aldosteronism and Cushing syndrom.

Palladium-catalyzed Synthesis of Isocoumarin and 1-Isoquinolinone Derivatives

In the presence of copper(I) chloride, the palladium catalyzed oxidation of methyl 2-ethenylbenzoates and 2-ethenylbenzamides have been studied.This reaction was used to form isocoumarins and 1-isoquinolinones.