(1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid

Base Information

• Chemical Name: (1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid
• CAS No.: 883539-49-9
• Molecular Formula: C₁₂H₁₃NO₂S
• Molecular Weight: 235.307
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30396241
• Wikidata: Q82196854
• Mol file: 883539-49-9.mol

Synonyms:(1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid;883539-49-9;2-((1-Ethyl-1H-indol-3-yl)thio)acetic acid;2-(1-ethylindol-3-yl)sulfanylacetic acid;[(1-ethyl-1H-indol-3-yl)thio]acetic acid;2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetic acid;[(1-ethyl-1H-indol-3-yl)sulfanyl]acetic acid;DTXSID30396241;BBL025929;STL368294;AKOS000302591;VS-08157;CS-0322119;2-((1-Ethyl-1H-indol-3-yl)thio)aceticacid

Chemical Property of (1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid

Chemical Property:

• Vapor Pressure: 1.27E-08mmHg at 25°C
• Boiling Point: 442.8°C at 760 mmHg
• Flash Point: 221.6°C
• PSA: 67.53000
• Density: 1.25g/cm³
• LogP: 2.83790
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 235.06669983
• Heavy Atom Count: 16
• Complexity: 259

Purity/Quality:

98%min ^*data from raw suppliers

(1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C=C(C2=CC=CC=C21)SCC(=O)O

Technology Process of (1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid

There total 3 articles about (1-Ethyl-1H-indol-3-ylsulfanyl)-acetic acid 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:

C11H13N3S*HI (1052405-94-3) + chloroacetic acid (79-11-8) → [(1-ethylindol-3-yl)sulfanyl]acetic acid (883539-49-9)

Guidance literature:

C₁₁H₁₃N₃S*HI; chloroacetic acid; With hydrazine hydrate; sodium hydroxide; In ethanol; water; for 2h; Heating; Inert atmosphere;

With hydrogenchloride; In water; at 5 ℃; for 12h; pH=1;

DOI:10.1007/s11172-010-0384-9

Reference yield:

indole (120-72-9) → [(1-ethylindol-3-yl)sulfanyl]acetic acid (883539-49-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydroxide / dimethyl sulfoxide

1.2: 3 h / 10 - 15 °C

2.1: iodine; potassium iodide / ethanol / 3 h / 30 - 40 °C / Inert atmosphere

3.1: hydrazine hydrate; sodium hydroxide / ethanol; water / 2 h / Heating; Inert atmosphere

3.2: 12 h / 5 °C / pH 1

With hydrazine hydrate; iodine; potassium iodide; sodium hydroxide; In ethanol; water; dimethyl sulfoxide;

DOI:10.1007/s11172-010-0384-9

Reference yield:

N-Ethylindole (10604-59-8) → [(1-ethylindol-3-yl)sulfanyl]acetic acid (883539-49-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: iodine; potassium iodide / ethanol / 3 h / 30 - 40 °C / Inert atmosphere

2.1: hydrazine hydrate; sodium hydroxide / ethanol; water / 2 h / Heating; Inert atmosphere

2.2: 12 h / 5 °C / pH 1

With hydrazine hydrate; iodine; potassium iodide; sodium hydroxide; In ethanol; water;

DOI:10.1007/s11172-010-0384-9

upstream raw materials:

indole

N-Ethylindole

C₁₁H₁₃N₃S*HI

chloroacetic acid