3-(2-methyl-2-nitropropyl)-1H-indole

Base Information

• Chemical Name: 3-(2-methyl-2-nitropropyl)-1H-indole
• CAS No.: 835-40-5
• Molecular Formula: C12H14N2O2
• Molecular Weight: 218.25176
• Hs Code.: 2933990090
• European Community (EC) Number: 617-472-4
• DSSTox Substance ID: DTXSID10504569
• Wikidata: Q82359152
• Mol file: 835-40-5.mol

Synonyms:835-40-5;3-(2-methyl-2-nitropropyl)-1H-indole;3-(2-methyl-2-nitropropyl)indole;SCHEMBL10946479;DTXSID10504569;AKOS015964948;SS-5253

Chemical Property of 3-(2-methyl-2-nitropropyl)-1H-indole

Chemical Property:

• Vapor Pressure: 9.28E-07mmHg at 25°C
• Boiling Point: 404.7°C at 760 mmHg
• Flash Point: 198.5°C
• PSA: 61.61000
• Density: 1.208g/cm³
• LogP: 3.28890
• Solubility.: CH2Cl2, CHCl3, EtOAc
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.105527694
• Heavy Atom Count: 16
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

3-(2-METHYL-2-NITROPROPYL)INDOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC1=CNC2=CC=CC=C21)[N+](=O)[O-]
• Uses: 3-(2-Methyl-2-nitropropyl)-1H-indole is an intermediate in the synthesis of Bucindolol (B689430) which is a high-affinity, competitive beta blocker used in the treatment of congestive heart failure and hypertension.

Technology Process of 3-(2-methyl-2-nitropropyl)-1H-indole

There total 3 articles about 3-(2-methyl-2-nitropropyl)-1H-indole 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: 99.1%

3-(Dimethylaminomethyl)indole (87-52-5) + 2-nitropropane (79-46-9) → 3-(2,2-dimethyl-2-nitroethyl)-1H-indole (835-40-5)

Guidance literature:

With tributylphosphine; In acetonitrile; for 4h; Heating;

Reference yield:

2-nitropropane (79-46-9) → 3-(2,2-dimethyl-2-nitroethyl)-1H-indole (835-40-5)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01204a061

Reference yield:

→ 3-(2,2-dimethyl-2-nitroethyl)-1H-indole (835-40-5)

Guidance literature:

3-Dimethylaminomethyl-indol ('Granin'), 1.) aethanol. Lsg. von 2-Nitro-propan, Natriumaethylat, 2.) Dimethylsulfat bei 30-35grad;

DOI:10.1039/jr9650007165

upstream raw materials:

3-(Dimethylaminomethyl)indole

2-nitropropane

Downstream raw materials:

[2-(1H-indol-3-yl)-1,1-dimethylethyl]amine

1-(2-ethyl-phenoxy)-3-(2-indol-3-yl-1,1-dimethyl-ethylamino)-propan-2-ol

2-[2-hydroxy-3-[[2-(3-indolyl)-1,1-dimethylethyl]amino]propoxy]benzamide

1-(Biphenyl-2-yloxy)-3-[2-(1H-indol-3-yl)-1,1-dimethyl-ethylamino]-propan-2-ol