1-Aminoisoquinoline

Base Information

• Chemical Name: 1-Aminoisoquinoline
• CAS No.: 1532-84-9
• Molecular Formula: C9H8N2
• Molecular Weight: 144.176
• Hs Code.: 2933499090
• European Community (EC) Number: 216-243-2
• UNII: QUG12T52WZ
• DSSTox Substance ID: DTXSID40165283
• Nikkaji Number: J80.223I
• Wikidata: Q27287501
• ChEMBL ID: CHEMBL62083
• Mol file: 1532-84-9.mol

Synonyms:1-aminoisoquinoline

Chemical Property of 1-Aminoisoquinoline

Chemical Property:

• Appearance/Colour: ELLOW TO BROWN POWDER OR CRYSTALS
• Vapor Pressure: 0.000253mmHg at 25°C
• Melting Point: 122-124 °C(lit.)
• Refractive Index: 1.708
• Boiling Point: 323.948 °C at 760 mmHg
• PKA: pK1: 7.62(+1) (20°C,μ=0.01)
• Flash Point: 175.822 °C
• PSA: 38.91000
• Density: 1.211 g/cm³
• LogP: 2.39820
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 144.068748264
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

Isoquinolin-1-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CN=C2N
• Uses: 1-Aminoisoquinoline was used in the synthesis of pyrimidoisoquinolinone.

Technology Process of 1-Aminoisoquinoline

There total 24 articles about 1-Aminoisoquinoline which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

1-bromoisoquinoline (1532-71-4) → isoquinolin-1-ylamine (1532-84-9)

Guidance literature:

With copper acetylacetonate; potassium phosphate; ammonia; In N,N-dimethyl-formamide; at 90 ℃; for 24h; chemoselective reaction; Glovebox; Autoclave;

DOI:10.1002/adsc.201201010

Reference yield: 87.0%

1-<(α-hydroxy-3,4-dimethoxybenzylidene)amino>isoquinoline (76195-91-0) → isoquinolin-1-ylamine (1532-84-9) + Veratric acid (93-07-2)

Guidance literature:

In hydrogenchloride; for 4h; Heating;

Reference yield: 87.0%

isoquinoline (119-65-3) → isoquinolin-1-ylamine (1532-84-9)

Guidance literature:

isoquinoline; With (TMP)2Cu(CN)Li₂; In tetrahydrofuran; at -78 - 0 ℃; for 2h; Inert atmosphere; Schlenk technique;

With N-benzyloxyamine; In tetrahydrofuran; at -78 - 20 ℃; for 0.5h; Reagent/catalyst; Temperature; Time; regioselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.6b03855

upstream raw materials:

isoquinoline

1-nitro-isoquinoline

1-<(α-hydroxy-3,4-dimethoxybenzylidene)amino>isoquinoline

toluene

Downstream raw materials:

[1]isoquinolyl-picryl-amine

N-(isoquinolin-1-yl)acetamide

2-Phenyl-imidazo<2,1-a>isochinolin

(2,4-dinitro-phenyl)-[1]isoquinolyl-amine

Refernces

Synthesis of 1-aminoisoquinolines via the coinage metal cocatalyzed reaction of 2-alkynylbenzaldoximes with isocyanoacetates

10.1055/s-0034-1378654

The research presents an efficient method for synthesizing 1-aminoisoquinolines, which are important components in pharmacophores and natural products, through a silver triflate and gold(I) chloride cocatalyzed reaction of 2-alkynylbenzaldoximes with isocyanoacetates. The study explores the role of gold(I) cation in activating the isocyanide substrate and provides a unique pathway for substrate activation. The experiments involved the use of various reactants, including 2-alkynylbenzaldoximes and 2-isocyanoacetates, with silver triflate and gold(I) chloride as catalysts, and triethylamine as a base, in tetrahydrofuran as the solvent at 70 °C. The analysis of the synthesized products included techniques such as infrared spectroscopy (IR), nuclear magnetic resonance (NMR), mass spectrometry (MS), and high-resolution mass spectrometry (HRMS) to confirm the structure and purity of the 1-aminoisoquinolines obtained in good to excellent yields.

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