methyl 6-tert-butyl-1H-indole-2-carboxylate

Base Information

• Chemical Name: methyl 6-tert-butyl-1H-indole-2-carboxylate
• CAS No.: 887360-36-3
• Molecular Formula: C₁₄H₁₇NO₂
• Molecular Weight: 231.294
• European Community (EC) Number: 891-067-2
• Nikkaji Number: J2.475.477D
• Mol file: 887360-36-3.mol

Synonyms:methyl 6-tert-butyl-1H-indole-2-carboxylate;887360-36-3;Methyl 6-(tert-butyl)-1H-indole-2-carboxylate;MFCD07357593;AKOS005144351;LS-02828;CS-0319217;Methyl6-(tert-butyl)-1H-indole-2-carboxylate

Chemical Property of methyl 6-tert-butyl-1H-indole-2-carboxylate

Chemical Property:

• Melting Point: 156.2-157.0 °C
• Boiling Point: 366.4±22.0 °C(Predicted)
• PKA: 15.42±0.30(Predicted)
• Density: 1.120±0.06 g/cm3(Predicted)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 231.125928785
• Heavy Atom Count: 17
• Complexity: 295

Purity/Quality:

98%min ^*data from raw suppliers

Methyl6-tert-Butyl-1H-indole-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC2=C(C=C1)C=C(N2)C(=O)OC

Technology Process of methyl 6-tert-butyl-1H-indole-2-carboxylate

There total 3 articles about methyl 6-tert-butyl-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: 93.0%

C14H17N3O2 (944275-71-2) → methyl 6-tert-butyl-1H-indole-2-carboxylate (887360-36-3)

Guidance literature:

With 5,10,15,20-tetrakis(pentafluorophenyl)-21H,23H-porphyrin iron(III) chloride; In 1,2-dichloro-ethane; for 18h; Molecular sieve; Reflux; Inert atmosphere;

DOI:10.1039/c0cc01825b

Reference yield: 83.0%

methyl (Z)-2-azido-3-(4-(tert-butyl)phenyl)acrylate → methyl 6-tert-butyl-1H-indole-2-carboxylate (887360-36-3)

Guidance literature:

With iron(II) triflate; In tetrahydrofuran; at 80 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1021/ol2004066

Reference yield:

4-tert-Butylbenzaldehyde (939-97-9) → methyl 6-tert-butyl-1H-indole-2-carboxylate (887360-36-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 29 percent / sodium methoxide / methanol / 4 h / -10 °C

2: 71 percent / Rh₂(pbf)4 / toluene / 16 h / 60 °C

With sodium methylate; Rh₂(pbf)4; In methanol; toluene;

DOI:10.1021/ja072219k

upstream raw materials:

4-tert-Butylbenzaldehyde

C₁₄H₁₇N₃O₂

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