3-acetamido-5-methoxy-1H-indole-2-carboxylate

Base Information

• Chemical Name: 3-acetamido-5-methoxy-1H-indole-2-carboxylate
• CAS No.: 97310-92-4
• Molecular Formula: C₁₂H₁₂N₂O₄
• Molecular Weight: 248.238
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10426176
• Wikidata: Q82239143
• Mol file: 97310-92-4.mol

Synonyms:3-acetamido-5-methoxy-1H-indole-2-carboxylate;DTXSID10426176

Chemical Property of 3-acetamido-5-methoxy-1H-indole-2-carboxylate

Chemical Property:

• Vapor Pressure: 9.5E-15mmHg at 25°C
• Melting Point: 232-234 °C(Solv: acetone (67-64-1))
• Boiling Point: 589.6°Cat760mmHg
• PKA: 3.81±0.30(Predicted)
• Flash Point: 310.4°C
• PSA: 91.42000
• Density: g/cm³
• LogP: 1.90610
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 247.07188184
• Heavy Atom Count: 18
• Complexity: 342

Purity/Quality:

98%min ^*data from raw suppliers

3-Acetylamino-5-methoxy-1H-indole-2-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=C(NC2=C1C=C(C=C2)OC)C(=O)[O-]

Technology Process of 3-acetamido-5-methoxy-1H-indole-2-carboxylate

There total 3 articles about 3-acetamido-5-methoxy-1H-indole-2-carboxylate 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%

3-Acetylamino-2-carbethoxy-5-methoxyindole (97311-13-2) → 3-(acetylamino)-5-methoxy-1H-indole-2-carboxylic acid (97310-92-4)

Guidance literature:

With sodium hydroxide; In ethanol; at 35 ℃; for 1h;

Reference yield: 64.0%

3-[1-Dimethylamino-eth-(E)-ylideneamino]-5-methoxy-1H-indole-2-carboxylic acid ethyl ester (97311-08-5) → 3-(acetylamino)-5-methoxy-1H-indole-2-carboxylic acid (97310-92-4)

Guidance literature:

With sodium ethanolate; In ethanol; for 3h; Heating;

DOI:10.1007/BF00505902

Reference yield:

2-Carbethoxy-3-amino-5-methoxyindole hydrochloride (89607-67-0) → 3-(acetylamino)-5-methoxy-1H-indole-2-carboxylic acid (97310-92-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) POCl₃ / 1) 5-10 deg C, 2) 60-65 deg C, 6 h

2: 64 percent / C₂H₅ONa / ethanol / 3 h / Heating

With sodium ethanolate; trichlorophosphate; In ethanol;

DOI:10.1007/BF00505902

upstream raw materials:

3-Acetylamino-2-carbethoxy-5-methoxyindole

3-[1-Dimethylamino-eth-(E)-ylideneamino]-5-methoxy-1H-indole-2-carboxylic acid ethyl ester

2-Carbethoxy-3-amino-5-methoxyindole hydrochloride

Downstream raw materials:

3-(acetylamino)-5-methoxy-1-phenyl-1H-indole-2-carboxylic acid

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