tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate

Base Information

• Chemical Name: tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate
• CAS No.: 864685-26-7
• Molecular Formula: C₁₄H₁₃IN₂O₂
• Molecular Weight: 368.174
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80590136
• Wikidata: Q72448950
• Mol file: 864685-26-7.mol

Synonyms:864685-26-7;tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate;1-Boc-5-cyano-3-iodo-indole;1-Boc-5-cyano-3-iodoindole;tert-butyl 5-cyano-3-iodoindole-1-carboxylate;5-Cyano-3-iodoindole-1-carboxylic acid tert-butyl ester;C14H13IN2O2;SCHEMBL2292682;DTXSID80590136;GADLXNFRAAUWAD-UHFFFAOYSA-N;5-Cyano-3-iodo-1H-indole-1-carboxylic acid tert-butyl ester;MFCD05864767;AKOS015898547;CS-W023018;DS-1813;AC-25680;1-tert-Butoxycarbonyl-5-cyano-3-iodoindole;AM20120667;O12137;A841664;1H-Indole-1-carboxylic acid, 5-cyano-3-iodo-, 1,1-dimethylethyl ester;tert-butyl 5-cyano-3-iodo-indole-1-carboxylate;tert-Butyl 5-cyano-3-iodo-1H-indole-1-carboxylate

Chemical Property of tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate

Chemical Property:

• Boiling Point: 452.3±48.0 °C(Predicted)
• PSA: 55.02000
• Density: 1.58±0.1 g/cm3(Predicted)
• LogP: 3.90078
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Light Sensitive
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 368.00218
• Heavy Atom Count: 19
• Complexity: 409

Purity/Quality:

97% ^*data from raw suppliers

5-Cyano-3-iodo-1H-indole, N-Boc protected 98% ^*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)C#N)I

Technology Process of tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate

There total 1 articles about tert-butyl 5-cyano-3-iodo-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: 100.0%

3-iodo-1H-indole-5-carbonitrile (1092114-59-4) + di-tert-butyl dicarbonate (24424-99-5) → tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate (864685-26-7)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃; for 0.666667h;

upstream raw materials:

3-iodo-1H-indole-5-carbonitrile

di-tert-butyl dicarbonate

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