CID 2873843

Base Information

• Chemical Name: CID 2873843
• CAS No.: 5866-56-8
• Molecular Formula: C16H19FN6O
• Molecular Weight: 243.305
• DSSTox Substance ID: DTXSID60386832
• Mol file: 5866-56-8.mol

Synonyms:5866-56-8;CBMicro_035702;DTXSID60386832;HMS2451E03

Chemical Property of CID 2873843

Chemical Property:

• Vapor Pressure: 1.48E-10mmHg at 25°C
• Boiling Point: 510.9°Cat760mmHg
• Flash Point: 262.8°C
• Density: 1.33g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 330.16043741
• Heavy Atom Count: 24
• Complexity: 406

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=NC(=NC(=N1)N2CCCCC2)NN=CC3=CC=CC=C3F

Technology Process of CID 2873843

There total 9 articles about CID 2873843 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%

2-(ethyloxycarbonyl)-3-ethyl-4-methylpyrrole (4949-58-0) → 2-benzyloxycarbonyl-3-ethyl-4-methylpyrrole (5866-56-8)

Guidance literature:

base-catalyzed transesterification;

DOI:10.1021/ja00393a007

Reference yield: 76.0%

2-nitro-3-acetoxy-pentane (100780-37-8) + benzyl isocyanoacetate (41995-26-0) → 2-benzyloxycarbonyl-3-ethyl-4-methylpyrrole (5866-56-8)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; for 16h; Heating;

DOI:10.1055/s-1994-25431

Reference yield:

5-Ethoxycarbonyl-4-ethyl-3-methylpyrrole-2-carboxylic acid (5012-24-8) → 2-benzyloxycarbonyl-3-ethyl-4-methylpyrrole (5866-56-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 95 percent / I₂, NaI, NaHCO₃ / H₂O; 1,2-dichloro-ethane / 1 h / Heating

2: 80 percent / NaI, HCl / ethanol; H₂O / 0.25 h / Heating

3: 95 percent / base-catalyzed transesterification

With hydrogenchloride; iodine; sodium hydrogencarbonate; sodium iodide; In ethanol; water; 1,2-dichloro-ethane;

DOI:10.1021/ja00393a007

upstream raw materials:

2-(ethyloxycarbonyl)-3-ethyl-4-methylpyrrole

benzyl alcohol

2-nitro-3-acetoxy-pentane

benzyl isocyanoacetate

Downstream raw materials:

1,1,8,8-tetrakis(5-((benzyloxy)carbonyl)-4-ethyl-3-methylpyrrol-2-yl)octane

ethyl 4,4-bis(5-((benzyloxy)carbonyl)-4-ethyl-3-methylpyrrol-2-yl)-butyrate

ethyl 3,3-bis(5-((benzyloxy)carbonyl)-4-ethyl-3-methylpyrrol-2-yl)-propionate

1,8-bis(5,5'-bis(benzyloxycarbonyl)-4,4'-diethyl-3,3'-dimethyl-2,2'-dipyrrylmethyl)biphenylene