Isoquinoline-4-carbaldehyde

Base Information

• Chemical Name: Isoquinoline-4-carbaldehyde
• CAS No.: 22960-16-3
• Molecular Formula: C10H7NO
• Molecular Weight: 157.172
• Hs Code.: 29339900
• European Community (EC) Number: 687-167-9
• DSSTox Substance ID: DTXSID10446531
• Nikkaji Number: J987.576J
• Wikidata: Q72486408
• Mol file: 22960-16-3.mol

Synonyms:Isoquinoline-4-carbaldehyde;22960-16-3;4-Formylisoquinoline;Isoquinoline-4-carboxaldehyde;4-Isoquinolinecarboxaldehyde;MFCD00829440;SCHEMBL1351597;AMY1763;DTXSID10446531;RNQQJLYJLDQGGL-UHFFFAOYSA-N;4-Isoquinolinecarboxaldehyde, 97%;AKOS013153142;AC-2842;CS-W008375;MB01497;PS-5622;RS-1026;SY003094;FT-0638273;A18485;EN300-100667;W-206792;Z1162445918

Chemical Property of Isoquinoline-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.000153mmHg at 25°C
• Melting Point: 101-106℃
• Refractive Index: 1.687
• Boiling Point: 331.718 °C at 760 mmHg
• PKA: 3.49±0.10(Predicted)
• Flash Point: 162.428 °C
• PSA: 29.96000
• Density: 1.224 g/cm³
• LogP: 2.04730
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 157.052763847
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

98%,99%, ^*data from raw suppliers

Isoquinoline-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36-36/37/38-20/21/22
• Safety Statements: 26-36/37/39-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=NC=C2C=O

Technology Process of Isoquinoline-4-carbaldehyde

There total 11 articles about Isoquinoline-4-carbaldehyde 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: 97.0%

2,2-dimethyl-5-[2-(methoxyiminyl)phenyl]-4H-1,3-dioxin → isoquinoline-4-carbaldehyde (22960-16-3)

Guidance literature:

With hydroquinone; In various solvent(s); at 130 ℃; for 1.16667h;

DOI:10.1016/S0040-4020(00)00872-3

Reference yield: 76.0%

4-bromoisoquinoline (1532-97-4) + N-methoxy-N-methyl-formamide (32117-82-1) → isoquinoline-4-carbaldehyde (22960-16-3)

Guidance literature:

With n-butyllithium; In diethyl ether; hexane; at -78 - 0 ℃;

DOI:10.1016/S0040-4039(99)01645-7

Reference yield: 73.0%

4-bromoisoquinoline (1532-97-4) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → isoquinoline-4-carbaldehyde (22960-16-3)

Guidance literature:

4-bromoisoquinoline; With n-butyllithium; In tetrahydrofuran; diethyl ether; at -78 ℃; for 1h;

N,N-dimethyl-formamide; In tetrahydrofuran; diethyl ether; at -78 ℃; for 2h;

upstream raw materials:

4-bromoisoquinoline

N,N-dimethyl-formamide

N-methoxy-N-methyl-formamide

2,2-dimethyl-5-(2-formylphenyl)-4H-1,3-dioxin

Downstream raw materials:

3-benzoylisoquinoline

4-(hydroxymethyl)isoquinoline

Refernces

• 1、 -. "SUBSTITUTED ARYLMETHYLUREAS AND HETEROARYLMETHYLUREAS, ANALOGUES THEREOF, AND METHODS USING SAME". Page/Page column 113; 114. . Retrieved 2020/07/07.
• 2、 -. "DERIVATIVES OF PIPERLONGUMINE AND USES THEREOF". Page/Page column 90. . Retrieved 2019/06/11.