5-bromo-1-methyl-1H-indole-3-carboxylicacid

Base Information

• Chemical Name: 5-bromo-1-methyl-1H-indole-3-carboxylicacid
• CAS No.: 400071-95-6
• Molecular Formula: C₁₀H₈BrNO₂
• Molecular Weight: 254.083
• Hs Code.: 2933990090
• European Community (EC) Number: 692-943-5
• DSSTox Substance ID: DTXSID80452689
• Wikidata: Q72447266
• Mol file: 400071-95-6.mol

Synonyms:5-bromo-1-methylindole-3-carboxylic acid;5-Bromo-1-Methyl-1H-Indole-3-Carboxylicacid;

Chemical Property of 5-bromo-1-methyl-1H-indole-3-carboxylicacid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 441.143oC at 760 mmHg
• PKA: 3.80±0.30(Predicted)
• Flash Point: 220.595oC
• PSA: 42.23000
• Density: 1.654g/cm3
• LogP: 2.63900
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.97384
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

99%, ^*data from raw suppliers

5-Bromo-1-methyl-1H-indole-3-carboxylicacid 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C2=C1C=CC(=C2)Br)C(=O)O

Technology Process of 5-bromo-1-methyl-1H-indole-3-carboxylicacid

There total 8 articles about 5-bromo-1-methyl-1H-indole-3-carboxylicacid 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: 80.0%

5-bromo-1-methyl-1H-indole-3-carbaldehyde (10102-94-0) → 5-bromo-1-methyl-1H-indole-3-carboxylic acid (400071-95-6)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; In tetrahydrofuran; water; tert-butyl alcohol; at 20 ℃; for 15h;

DOI:10.1016/S0223-5234(01)01242-9

Reference yield: 64.0%

5-bromo-1-methyl-H-indole (10075-52-2) + carbon dioxide (124-38-9,18923-20-1) → 5-bromo-1-methyl-1H-indole-3-carboxylic acid (400071-95-6)

Guidance literature:

With dimethylaluminum chloride; In hexane; toluene; at 80 ℃; for 3h; under 22502.3 Torr; Autoclave;

DOI:10.1016/j.tet.2015.12.028

Reference yield: 44.0%

1-(5-bromo-1-methyl-1H-indol-3-yl)-2,2,2-trifluoroethan-1-one (1419518-02-7) → 5-bromo-1-methyl-1H-indole-3-carboxylic acid (400071-95-6)

Guidance literature:

With water; sodium hydroxide; for 2.5h; Reflux;

upstream raw materials:

5-bromo-1-methyl-1H-indole-3-carbaldehyde

5-bromo-1H-indole

5-bromo-1H-indole-3-carboxaldehyde

1-(5-bromo-1-methyl-1H-indol-3-yl)-2,2,2-trifluoroethan-1-one

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