2-(4-Bromo-1H-indol-3-yl)acetic acid

Base Information

• Chemical Name: 2-(4-Bromo-1H-indol-3-yl)acetic acid
• CAS No.: 89245-41-0
• Molecular Formula: C10H8 Br N O2
• Molecular Weight: 254.08
• Hs Code.: 2933990090
• European Community (EC) Number: 833-666-3
• DSSTox Substance ID: DTXSID40542292
• Wikidata: Q72457325
• Mol file: 89245-41-0.mol

Synonyms:2-(4-Bromo-1H-indol-3-yl)acetic acid;89245-41-0;4-bromoindole-3-acetic acid;MFCD09751717;(4-bromo-1H-indol-3-yl)acetic acid;1H-Indole-3-acetic acid, 4-bromo-;4-bromoindole-3-aceticacid;SCHEMBL3562093;DTXSID40542292;AQIDQZFQDRENOY-UHFFFAOYSA-N;1h-indole-3-acetic acid,4-bromo-;AKOS005207334;1H-Indole-3-aceticacid,4-bromo-(9CI);NS-03825;SY058557;CS-0156994;EN300-116959;F2113-0650;Z1269131875

Chemical Property of 2-(4-Bromo-1H-indol-3-yl)acetic acid

Chemical Property:

• Melting Point: 185-187℃ (DEC.)
• PSA: 53.09000
• Density: 1.746
• LogP: 2.55750
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.97384
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

2-(4-Bromo-1H-indol-3-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)Br)C(=CN2)CC(=O)O

Technology Process of 2-(4-Bromo-1H-indol-3-yl)acetic acid

There total 14 articles about 2-(4-Bromo-1H-indol-3-yl)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: 93.9%

4-bromo-1-methoxycarbonyl-3-indoleacetonitrile (89434-01-5) → 4-bromo-3-indoleacetic acid (89245-41-0)

Guidance literature:

With sodium hydroxide; In methanol; for 2h; Heating;

DOI:10.1248/cpb.33.3696

Reference yield: 85.2%

1,3-diacetyl-4-bromoindole (65018-18-0) → 4-bromo-3-indoleacetic acid (89245-41-0)

Guidance literature:

1,3-diacetyl-4-bromoindole; With morpholine; sulfur; at 120 ℃; for 5h; Industrial scale;

With sodium hydroxide; In ethanol; for 4h; Reflux; Industrial scale;

Reference yield: 77.7%

2-(4-bromo-1H-indol-3-yl)acetonitrile (89245-35-2) → 4-bromo-3-indoleacetic acid (89245-41-0)

Guidance literature:

With sodium hydroxide; In methanol; for 2h; Heating;

DOI:10.1248/cpb.33.3696

upstream raw materials:

2-(4-bromo-1H-indol-3-yl)acetonitrile

4-bromo-1-methoxycarbonyl-3-indoleacetonitrile

4-bromo-1H-indole

4-nitro-1H-indoIe

Downstream raw materials:

(S)-1-(4-bromo-1-tosyl-1H-indol-3-yl)-4-[(2R,5S)-2-phenyl-3-tosyl-1,3-oxazinan-5-yl]but-3-yn-2-ol

(R)-1-(4-bromo-1-tosyl-1H-indol-3-yl)-4-[(2R,5S)-2-phenyl-3-tosyl-1,3-oxazinan-5-yl]but-3-yn-2-ol

1-(4-bromo-1-tosyl-1H-indol-3-yl)-4-[(2R,5S)-2-phenyl-3-tosyl-1,3-oxazinan-5-yl]but-3-yn-2-one

S-ethyl 2-(4-bromo-1-tosyl-1H-indol-3-yl)ethanethioate