5-Fluoro-1-methyl-1H-indole-2-carboxylic acid

Base Information

• Chemical Name: 5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
• CAS No.: 167631-50-7
• Molecular Formula: C₁₀H₈FNO₂
• Molecular Weight: 193.177
• European Community (EC) Number: 889-499-1
• DSSTox Substance ID: DTXSID40349804
• Wikidata: Q82125286
• ChEMBL ID: CHEMBL1545063
• Mol file: 167631-50-7.mol

Synonyms:5-Fluoro-1-methyl-1H-indole-2-carboxylic acid;167631-50-7;5-fluoro-1-methylindole-2-carboxylic acid;MFCD03848204;5-Fluoro-1-methyl-1H-indole-2-carboxylicacid;SMR000043188;MLS000040542;SCHEMBL986506;CHEMBL1545063;DTXSID40349804;ZOPXUHDPGGHISS-UHFFFAOYSA-N;HMS2418B04;STK501626;AKOS000302852;PB41183;RS-0329;BB 0220016;CS-0050480;F14736;1H-Indole-2-carboxylic acid, 5-fluoro-1-methyl-;5-Fluoro-1-methyl-1H-indole-2-carboxylic acid, AldrichCPR

Chemical Property of 5-Fluoro-1-methyl-1H-indole-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.53E-07mmHg at 25°C
• Boiling Point: 392.0±22.0 °C(Predicted)
• PKA: 3.95±0.30(Predicted)
• Density: 1.34±0.1 g/cm3(Predicted)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 193.05390666
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

99%, ^*data from raw suppliers

5-fluoro-1-methyl-1H-indole-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

Useful:

• Canonical SMILES: CN1C2=C(C=C(C=C2)F)C=C1C(=O)O

Technology Process of 5-Fluoro-1-methyl-1H-indole-2-carboxylic acid

There total 2 articles about 5-Fluoro-1-methyl-1H-indole-2-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: 90.0%

ethyl 5-fluoro-1-methyl-1H-indole-2-carboxylate (108797-28-0) → 5-Fluoro-1-methylindole-2-carboxylic acid (167631-50-7)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 4h; Cooling;

DOI:10.1016/j.bmcl.2015.05.015

Reference yield:

→ 5-Fluoro-1-methylindole-2-carboxylic acid (167631-50-7)

Guidance literature:

Reference yield: 71.0%

5-Fluoro-1-methylindole-2-carboxylic acid (167631-50-7) + (R)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(piperidin-3-yl)benzofuran-3-carboxamide → 5-{(3R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

Guidance literature:

With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 25 ℃; for 18h;

upstream raw materials:

ethyl 5-fluoro-1-methyl-1H-indole-2-carboxylate

Downstream raw materials:

C₁₀H₇ClFNO

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