1-(4-chlorobenzyl)-1H-indole-3-carbaldehyde

Base Information

• Chemical Name: 1-(4-chlorobenzyl)-1H-indole-3-carbaldehyde
• CAS No.: 75629-57-1
• Molecular Formula: C16H12ClNO
• Molecular Weight: 269.73
• Hs Code.: 2933990090
• European Community (EC) Number: 808-154-8
• DSSTox Substance ID: DTXSID00997062
• Nikkaji Number: J3.353.325J
• Wikidata: Q82989020
• ChEMBL ID: CHEMBL1775048
• Mol file: 75629-57-1.mol

Synonyms:oncrasin-1

Chemical Property of 1-(4-chlorobenzyl)-1H-indole-3-carbaldehyde

Chemical Property:

• Vapor Pressure: 7.66E-09mmHg at 25°C
• Melting Point: 115.0 to 119.0 °C
• Boiling Point: 465.5oC at 760 mmHg
• Flash Point: 235.3oC
• PSA: 22.00000
• Density: 1.21g/cm3
• LogP: 4.15550
• Storage Temp.: Store at +4°C
• Sensitive.: Light Sensitive
• Solubility.: DMSO: ≥20mg/mL
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 269.0607417
• Heavy Atom Count: 19
• Complexity: 314

Purity/Quality:

99%, ^*data from raw suppliers

Oncrasin 1 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C=O
• Uses: Oncrasin 1 is a proapoptotic compound.

Technology Process of 1-(4-chlorobenzyl)-1H-indole-3-carbaldehyde

There total 16 articles about 1-(4-chlorobenzyl)-1H-indole-3-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: 95.0%

Indole-3-carboxaldehyde (487-89-8,1228547-52-1) → oncrasin-1 (75629-57-1)

Guidance literature:

Indole-3-carboxaldehyde; With sodium hydride; In acetonitrile; at 5 ℃; for 0.5h;

4-chlorobenzyl halide; In acetonitrile; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2018.07.035

Reference yield: 89.0%

Indole-3-carboxaldehyde (487-89-8,1228547-52-1) + 1-Chloro-4-(chloromethyl)benzene (104-83-6) → oncrasin-1 (75629-57-1)

Guidance literature:

With sodium hydride; 1.) DMF, 2.) DMF, room temp., 15 h;

DOI:10.1002/ardp.19843170803

Reference yield: 85.0%

1-(p-chlorobenzyl)-3-(1-pirrolidinylmethylene)-3H-indolium chloride (75629-55-9) → oncrasin-1 (75629-57-1)

Guidance literature:

With sodium hydroxide; for 0.5h; Ambient temperature;

upstream raw materials:

Indole-3-carboxaldehyde

1-Chloro-4-(chloromethyl)benzene

1-(p-chlorobenzyl)-3-(1-pirrolidinylmethylene)-3H-indolium chloride

(Z)-3-(pyrrolidin-1-ylmethylene)-3H-indole

Downstream raw materials:

1-(4-chlorobenzyl)-3-(1-hydroxybut-3-enyl)-1H-indole

1-(4-chlorobenzyl)-3-(1-hydroxypropyl)-1H-indole

(3aS,4S,6R,6aR)-6-(6-{2-[1-(4-Chloro-benzyl)-1H-indol-3-yl]-ethylamino}-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid cyclopropylamide

(3aS,4S,6R,6aR)-6-(6-{2-[1-(4-Chloro-benzyl)-1H-indol-3-yl]-ethylamino}-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid (2-methoxy-ethyl)-amide

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