1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid

Base Information

• Chemical Name: 1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid
• CAS No.: 438218-59-8
• Molecular Formula: C₁₃H₁₅NO₂
• Molecular Weight: 217.268
• DSSTox Substance ID: DTXSID201236676
• Mol file: 438218-59-8.mol

Synonyms:1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid;438218-59-8;1-ethyl-2,3-dimethylindole-5-carboxylic acid;Oprea1_621024;SCHEMBL335702;DTXSID201236676;STK301580;AKOS000303140;CCG-139986;FT-0738091;1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylicacid;AK-968/41170179;Indole-5-carboxylic acid, 1-ethyl-2,3-dimethyl-;1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid #;1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid, AldrichCPR

Chemical Property of 1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid

Chemical Property:

• Boiling Point: 421.2±40.0 °C(Predicted)
• PKA: 4.56±0.30(Predicted)
• Density: 1.15±0.1 g/cm3(Predicted)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.110278721
• Heavy Atom Count: 16
• Complexity: 279

Purity/Quality:

98%min ^*data from raw suppliers

1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CCN1C(=C(C2=C1C=CC(=C2)C(=O)O)C)C

Technology Process of 1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic acid

There total 4 articles about 1-Ethyl-2,3-dimethyl-1H-indole-5-carboxylic 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:

C14H17NO2 → 1-ethyl-2,3-dimethylindole-5-carboxylic acid (438218-59-8)

Guidance literature:

In ethanol; water; at 90 ℃; Alkaline conditions;

DOI:10.1016/j.ejmech.2018.02.050

Reference yield:

2,3-dimethyl-1H-indole-5-carboxylic acid methyl ester (21987-27-9) → 1-ethyl-2,3-dimethylindole-5-carboxylic acid (438218-59-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C

1.2: 20 °C

2.1: ethanol; water / 90 °C / Alkaline conditions

With sodium hydride; In ethanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2018.02.050

Reference yield:

2,3-dimethyl-1H-indole-5-carboxylic acid (14844-73-6) → 1-ethyl-2,3-dimethylindole-5-carboxylic acid (438218-59-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sulfuric acid / 2 h / 85 °C

2.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C

2.2: 20 °C

3.1: ethanol; water / 90 °C / Alkaline conditions

With sulfuric acid; sodium hydride; In ethanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2018.02.050

upstream raw materials:

2,3-dimethyl-1H-indole-5-carboxylic acid methyl ester

2,3-dimethyl-1H-indole-5-carboxylic acid

4-Hydrazinobenzoic acid