tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate
• CAS No.: 324756-80-1
• Molecular Formula: C₁₅H₁₇NO₄
• Molecular Weight: 275.304
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70573074
• Nikkaji Number: J1.403.585K
• Wikidata: Q72489918
• Mol file: 324756-80-1.mol

Synonyms:324756-80-1;tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate;1-Boc-5-Methoxy-3-formylindole;5-Methoxy-3-formylindole-1-carboxylic acid tert-butyl ester;tert-butyl 3-formyl-5-methoxyindole-1-carboxylate;MFCD05864693;3-FORMYL-5-METHOXYINDOLE, N-BOC PROTECTED;SCHEMBL4376044;DTXSID70573074;RVKRRKYBGKPJDF-UHFFFAOYSA-N;AKOS005069608;MB03652;SY109671;1-Boc-5-methoxy-1H-indole-3-carbaldehyde;AM20060987;CS-0154793;D94840;A821291;11Z-0701;J-524543;t-butyl 3-formyl-5-methoxy-1h-indole-1-carboxylate;tert-butyl 3-methanoyl-5-methoxy-indole-1-carboxylate;3-formyl-5-methoxy-1-indolecarboxylic acid tert-butyl ester

Chemical Property of tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate

Chemical Property:

• Vapor Pressure: 4.11E-07mmHg at 25°C
• Melting Point: 138-140°
• Boiling Point: 415.5°Cat760mmHg
• Flash Point: 205.1°C
• PSA: 57.53000
• Density: 1.16g/cm³
• LogP: 3.24560
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 275.11575802
• Heavy Atom Count: 20
• Complexity: 377

Purity/Quality:

97% ^*data from raw suppliers

5-Methoxy-3-formylindole-1-carboxylicacidtert-butylester ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)OC)C=O

Technology Process of tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate

There total 2 articles about tert-Butyl 3-formyl-5-methoxy-1H-indole-1-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: 98.0%

5-methoxyindole-3-carboxaldehyde (10601-19-1) + di-tert-butyl dicarbonate (24424-99-5) → 3-formyl-5-methoxy-indole-1-carboxylic acid tert-butyl ester (324756-80-1)

Guidance literature:

With dmap; In acetonitrile; at 40 ℃; for 12h;

DOI:10.1248/cpb.48.1872

Reference yield:

5-methoxylindole (1006-94-6) → 3-formyl-5-methoxy-indole-1-carboxylic acid tert-butyl ester (324756-80-1)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate / 2 h / 0 - 20 °C / Inert atmosphere

2: dmap / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere

With dmap; trichlorophosphate; In tetrahydrofuran;

DOI:10.1002/anie.202102416

Reference yield: 44.0%

(2S,4R,5R)-5-amino-2-benzhydryltetrahydro-2H-pyran-4-ol (869114-22-7) + 3-formyl-5-methoxy-indole-1-carboxylic acid tert-butyl ester (324756-80-1) → tert-butyl 3-((((3R,4R,6S)-6-benzhydryl-4-hydroxytetrahydro-2H-pyran-3-yl)amino)methyl)-5-methoxy-1H-indole-1-carboxylate

Guidance literature:

With sodium triacetoxyborohydride; acetic acid; In methanol; 1,2-dichloro-ethane;

upstream raw materials:

5-methoxyindole-3-carboxaldehyde

di-tert-butyl dicarbonate

5-methoxylindole

Downstream raw materials:

1-(5-methoxy-1H-indol-3-yl)-2-((2-methoxypyridin-4-yl)amino)-2-phenylethanone

1-(5-methoxy-1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-phenylethanone

6-methoxy-9H-pyrido[2,3-b]indole

tert-butyl 3-(Hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate

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