5-Bromo-1H-indole-3-butyric acid

Base Information

• Chemical Name: 5-Bromo-1H-indole-3-butyric acid
• CAS No.: 13993-31-2
• Molecular Formula: C12H12BrNO2
• Molecular Weight: 282.137
• Hs Code.: 2933990090
• European Community (EC) Number: 237-794-5
• UNII: 4TY6X896J4
• DSSTox Substance ID: DTXSID60161202
• Nikkaji Number: J216.810C
• Wikidata: Q72457332
• Mol file: 13993-31-2.mol

Synonyms:13993-31-2;5-bromoindole-3-butyric acid;4-(5-bromo-1H-indol-3-yl)butanoic acid;5-Bromo-1H-indole-3-butyric acid;5-Bromo-indole-3-butyric acid;5-Bromo-indole-3-buryric acid;4TY6X896J4;EINECS 237-794-5;1h-indole-3-butanoic acid, 5-bromo-;5-BROMO-1H-INDOLE-3-BUTANOIC ACID;UNII-4TY6X896J4;DTXSID60161202;2-(4-Hydroxyphenyl)-1-bromoethane;MFCD00171597;AKOS015898591;AC-6736;A3016;FT-0636989;Q-102906

Chemical Property of 5-Bromo-1H-indole-3-butyric acid

Chemical Property:

• Vapor Pressure: 7.91E-10mmHg at 25°C
• Refractive Index: 1.668
• Boiling Point: 475 °C at 760 mmHg
• Flash Point: 241.1 °C
• PSA: 53.09000
• Density: 1.58 g/cm³
• LogP: 3.33770
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 281.00514
• Heavy Atom Count: 16
• Complexity: 259

Purity/Quality:

98%min ^*data from raw suppliers

4-(5-bromo-1H-indol-3-yl)butanoicacid 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)C(=CN2)CCCC(=O)O

Technology Process of 5-Bromo-1H-indole-3-butyric acid

There total 8 articles about 5-Bromo-1H-indole-3-butyric 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:

5-bromo-3-(3-ethoxycarbonyl-propyl)-1H-indole-2-carboxylic acid ethyl ester (1046473-19-1) → 4-(5-bromo-indol-3-yl)-butyric acid (13993-31-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / ethanol / Reflux

2: neat (no solvent) / 220 °C

With sodium hydroxide; In ethanol;

DOI:10.1039/c2cc35625b

Reference yield:

C13H12BrNO4 (195372-54-4) → 4-(5-bromo-indol-3-yl)-butyric acid (13993-31-2)

Guidance literature:

In neat (no solvent); at 220 ℃;

DOI:10.1039/c2cc35625b

Reference yield:

C15H17BrN2O3 (1046473-18-0) → 4-(5-bromo-indol-3-yl)-butyric acid (13993-31-2)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrogenchloride / ethanol / Reflux

2: sodium hydroxide / ethanol / Reflux

3: neat (no solvent) / 220 °C

With hydrogenchloride; sodium hydroxide; In ethanol;

DOI:10.1039/c2cc35625b

upstream raw materials:

5-carboethoxypentanal

(4-bromophenyl)hydrazine

5-bromo-3-(3-ethoxycarbonyl-propyl)-1H-indole-2-carboxylic acid ethyl ester

C₁₃H₁₂BrNO₄

Refernces