1-methyl-1H-indole-4-carboxylic acid

Base Information

• Chemical Name: 1-methyl-1H-indole-4-carboxylic acid
• CAS No.: 90924-06-4
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.187
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60566591
• Wikidata: Q82452270
• Mol file: 90924-06-4.mol

Synonyms:1-methyl-1H-indole-4-carboxylic acid;90924-06-4;1-Methyl-4-indolecarboxylic Acid;1-methylindole-4-carboxylic acid;MFCD08435874;1H-Indole-4-carboxylic acid, 1-methyl-;1H-Indole-4-carboxylicacid,1-methyl-;SCHEMBL1130987;DTXSID60566591;FUPJJUHCLDXVGX-UHFFFAOYSA-N;AMY20910;1_methyl_1H_indole_4_carboxylic_acid;AKOS005174367;AB91877;AS-8593;CS-W001678;SY022479;EN300-65727;S10950;1-methyl-1H-indole-4-carboxylic acid, AldrichCPR;A860661;Z415653582

Chemical Property of 1-methyl-1H-indole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 9.54E-07mmHg at 25°C
• Melting Point: 243-245°C
• Refractive Index: 1.612
• Boiling Point: 389 °C at 760 mmHg
• Flash Point: 189 °C
• PSA: 42.23000
• Density: 1.24 g/cm³
• LogP: 1.87650
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-1H-indole-4-carboxylic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC2=C(C=CC=C21)C(=O)O

Technology Process of 1-methyl-1H-indole-4-carboxylic acid

There total 5 articles about 1-methyl-1H-indole-4-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: 94.0%

1-methyl-1H-indole-4-carboxylic acid methyl ester (1444-12-8) → 1-methyl-1H-indole-4-carboxylic acid (90924-06-4)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; methanol; at 30 ℃; for 18h; Inert atmosphere;

Reference yield:

methyl 1H-indole-4-carboxylate (39830-66-5) → 1-methyl-1H-indole-4-carboxylic acid (90924-06-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaH / dimethylformamide / 1 h / 0 °C

1.2: dimethylformamide / 2.5 h / 0 - 20 °C

2.1: NaOH / methanol; H₂O / 8 h / Heating

With sodium hydroxide; sodium hydride; In methanol; water; N,N-dimethyl-formamide;

DOI:10.3987/COM-05-S(T)38

Reference yield:

ethyl 1-methyl-1H-indole-4-carboxylate (1093258-02-6) → 1-methyl-1H-indole-4-carboxylic acid (90924-06-4)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 8h; Heating;

DOI:10.3987/COM-05-S(T)38

upstream raw materials:

ethyl 1-methyl-1H-indole-4-carboxylate

1-methyl-1H-indole-4-carboxylic acid methyl ester

methyl 1H-indole-4-carboxylate

ethyl indole-4-carboxylate

Downstream raw materials:

indole-4-isocyanate

C₂₃H₂₂N₄O₂

(S)-N-(3-(N,1-dimethyl-1H-indole-4-carboxamido)-4-phenylbutyl)-1-methyl-1H-benzo[d]imidazole-2-carboxamide