3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile

Base Information

• Chemical Name: 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile
• CAS No.: 821009-89-6
• Molecular Formula: C₁₂H₁₀N₂O₂
• Molecular Weight: 214.224
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70376946
• Wikidata: Q82165901
• Mol file: 821009-89-6.mol

Synonyms:3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile;821009-89-6;3-CYANOACETYL-5-METHOXYINDOLE;3-(5-METHOXY-1H-INDOL-3-YL)-3-OXOPROPIONITRILE;MFCD06656569;DTXSID70376946;RLSUMXJQBPJXFH-UHFFFAOYSA-N;BBL012851;STK695658;AKOS005069599;MB03882;5-Methoxy-b-oxo-1H-indole-3-propanenitrile;CS-0248404;FT-0665265;EN300-39764;2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl cyanide;11Y-0826;J-510765;Z400123796

Chemical Property of 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile

Chemical Property:

• Melting Point: 270oC
• PSA: 65.88000
• LogP: 2.27288
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.074227566
• Heavy Atom Count: 16
• Complexity: 320

Purity/Quality:

97% ^*data from raw suppliers

3-Cyanoacetyl-5-methoxyindole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)NC=C2C(=O)CC#N
• Uses: 3-Cyanoacetyl-5-methoxyindole (cas# 821009-89-6) is a compound useful in organic synthesis.

Technology Process of 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile

There total 1 articles about 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile 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: 95.0%

5-methoxylindole (1006-94-6) + cyanoacetic acid (372-09-8) → 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile (821009-89-6)

Guidance literature:

cyanoacetic acid; With acetic anhydride; at 85 ℃;

5-methoxylindole; at 110 ℃;

DOI:10.1016/j.bmc.2015.12.042

Reference yield: 90.0%

3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile (821009-89-6) → 3-acetyl-5-methoxyindole (51843-22-2)

Guidance literature:

With sodium hydroxide; In water; for 4h; Reflux;

DOI:10.2174/157017811799304395

Reference yield: 87.0%

(E-)-N-methyl-1-(methylthio)-2-nitroethanamine (61832-41-5) + 4-bromo-benzaldehyde (1122-91-4) + 3-(5-methoxy-1H-indol-3-yl)-3-oxopropanenitrile (821009-89-6) → C22H17BrN4O4 (1613032-33-9)

Guidance literature:

With indium(III) chloride; for 0.0833333h; chemoselective reaction; Microwave irradiation; Sealed tube;

DOI:10.1016/j.tetlet.2014.04.104

upstream raw materials:

5-methoxylindole

cyanoacetic acid

Downstream raw materials:

3-acetyl-5-methoxyindole

C₂₂H₁₇BrN₄O₄

C₂₃H₂₀N₄O₄

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