1-(cyanomethyl)-1H-indole-2-carboxylic acid

Base Information

• Chemical Name: 1-(cyanomethyl)-1H-indole-2-carboxylic acid
• CAS No.: 959089-89-5
• Molecular Formula: C₁₁H₈N₂O₂
• Molecular Weight: 200.197
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30423723
• Wikidata: Q82235984
• Mol file: 959089-89-5.mol

Synonyms:1-(cyanomethyl)-1H-indole-2-carboxylic acid;959089-89-5;1-(cyanomethyl)indole-2-carboxylic acid;1-Cyanomethyl-1H-indole-2-carboxylic acid;SCHEMBL2400013;DTXSID30423723;AKOS000262608;Cyanomethyl-1H-indole-2-carboxylic acid;1-(cyanomethyl)-1H-indole-2-carboxylicacid;CS-0258429;EN300-70124;Z335290666

Chemical Property of 1-(cyanomethyl)-1H-indole-2-carboxylic acid

Chemical Property:

• Boiling Point: 478.2 °C at 760 mmHg
• Flash Point: 243 °C
• PSA: 66.02000
• Density: 1.29 g/cm³
• LogP: 1.86308
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.058577502
• Heavy Atom Count: 15
• Complexity: 307

Purity/Quality:

99%, ^*data from raw suppliers

1-(Cyanomethyl)-1H-indole-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=C(N2CC#N)C(=O)O

Technology Process of 1-(cyanomethyl)-1H-indole-2-carboxylic acid

There total 2 articles about 1-(cyanomethyl)-1H-indole-2-carboxylic acid 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: 70.0%

1-(cyanomethyl)indole-2-carboxylic acid ethyl ester (126718-04-5) → 1-Cyanomethyl-1H-indole-2-carboxylic acid (959089-89-5)

Guidance literature:

1-(cyanomethyl)indole-2-carboxylic acid ethyl ester; With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 6h;

In tetrahydrofuran; water; pH=2;

Reference yield:

C11H7N2O2(1-)*Li(1+) → 1-Cyanomethyl-1H-indole-2-carboxylic acid (959089-89-5)

Guidance literature:

In tetrahydrofuran; water; pH=2; Acidic conditions;

upstream raw materials:

1-(cyanomethyl)indole-2-carboxylic acid ethyl ester