2-CHLOROINDOLE

Base Information

• Chemical Name: 2-CHLOROINDOLE
• CAS No.: 16863-96-0
• Molecular Formula: C8H6 Cl N
• Molecular Weight: 151.595
• Hs Code.: 2933990090
• Mol file: 16863-96-0.mol

Synonyms:Indole,3-chloro- (6CI,8CI);3-Chloroindole;3-Chloro-1H-indole;

Chemical Property of 2-CHLOROINDOLE

Chemical Property:

• Vapor Pressure: 0.00309mmHg at 25°C
• Melting Point: 94-95 °C(Solv: hexane (110-54-3))
• Refractive Index: 1.688
• Boiling Point: 293 °C at 760 mmHg
• PKA: 15.42±0.30(Predicted)
• Flash Point: 158.9 °C
• PSA: 15.79000
• Density: 1.331 g/cm³
• LogP: 2.82130
• Storage Temp.: Sealed in dry,under -80°C

Purity/Quality:

99%, ^*data from raw suppliers

3-Chloro-1H-indole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 2-Chloroindole is used to prepare 2-pyrrolidinone derivatives as anticonvulsants.

Technology Process of 2-CHLOROINDOLE

There total 18 articles about 2-CHLOROINDOLE 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: 100.0%

indole (120-72-9) → 3-chloro-1H-indole (16863-96-0)

Guidance literature:

indole; With N,N'-dimethylpiperazine; N-chloro-succinimide; In dichloromethane; at 0 ℃; for 2h; Inert atmosphere;

With 3-methyl-2-buten-1-ol; trichloroacetic acid; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.tetlet.2011.01.020

Reference yield: 95.0%

3-Iodo-1H-indole (26340-47-6) → 2,3-dichloro-1H-indole (101495-59-4) + 3-chloro-1H-indole (16863-96-0)

Guidance literature:

With sulfuryl dichloride; In diethyl ether; at 0 ℃; for 1h; Product distribution;

Reference yield: 91.6%

indole (120-72-9) + N-chloro-succinamide → 3-chloro-1H-indole (16863-96-0)

Guidance literature:

With sodium hydrogensulfite; In N-methyl-acetamide; water;

upstream raw materials:

indole

1-benzoyl-3-chloro-indole

benzenesulfonyl chloride

1-indoline

Downstream raw materials:

2-oxoindole

neoechinulin B

methyl 9-benzyl-9H-carbazole-3-carboxylate

3-chloro-1-tosyl-1H-indole

Refernces

Design, structure-activity relationships, X-ray crystal structure, and energetic contributions of a critical P1 pharmacophore: 3-Chloroindole-7-yl- based factor Xa inhibitors

10.1021/jm800855x

The study "Design, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors" investigates the design, synthesis, and evaluation of a series of 3-chloroindole-7-yl-based factor Xa (FXa) inhibitors. The researchers aimed to develop orally active and selective FXa inhibitors with improved safety profiles for antithrombotic treatment. The 3-chloroindole group was incorporated into the P1 position of the inhibitors to interact with the carbonyl of Gly218 and the hydrophobic site above Tyr228 in the FXa active site. The most potent inhibitor identified was compound 20, with an IC50 of 2.4 nM and EC2xPT of 1.2 μM. The study also included X-ray crystallography to confirm the binding interactions and quantum chemical calculations to analyze the energetic contributions of the 3-chloroindole versus 3-methylindole substitutions, revealing that the increased binding energy of the chloro-substituted compounds was primarily due to their more hydrophobic nature and enhanced interactions with Gly218.

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