Ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Base Information

• Chemical Name: Ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• CAS No.: 903129-94-2
• Molecular Formula: C₉H₈ClN₃O₂
• Molecular Weight: 225.634
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00592051
• Wikidata: Q82485949

Synonyms:903129-94-2;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;Ethyl 4-chloropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate;Ethyl4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;SCHEMBL24401229;DTXSID00592051;MFCD08448163;AKOS015949554;PB26370;AS-34938;SY006826;AM20120305;CS-0172325;A843499;J-521000

Chemical Property of Ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Chemical Property:

• PKA: -4.29±0.30(Predicted)
• PSA: 56.49000
• Density: 1.47g/cm³
• LogP: 1.55940
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 225.0305042
• Heavy Atom Count: 15
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 4-chloropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN2C(=C1)C(=NC=N2)Cl

Technology Process of Ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

There total 3 articles about Ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-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:

4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester (869067-01-6) → ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (903129-94-2)

Guidance literature:

With trichlorophosphate; at 100 ℃;

DOI:10.1016/j.bmcl.2005.07.027

Reference yield:

1H-pyrrole-2,4-dicarboxylic acid diethyl ester (55942-40-0) → ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (903129-94-2)

Guidance literature:

Multi-step reaction with 3 steps

1: O-(diphenylphosphinyl)-hydroxylamine; NaH / dimethylformamide

2: 87 percent / 165 °C

3: POCl₃ / 100 °C

With O-(diphenylphosphinyl)hydroxylamine; sodium hydride; trichlorophosphate; In N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2005.07.027

Reference yield:

1-amino-1H-pyrrole-2,4-dicarboxylic acid diethyl ester (869066-99-9) → ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (903129-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / 165 °C

2: POCl₃ / 100 °C

With trichlorophosphate;

DOI:10.1016/j.bmcl.2005.07.027

upstream raw materials:

4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester

1-amino-1H-pyrrole-2,4-dicarboxylic acid diethyl ester

1H-pyrrole-2,4-dicarboxylic acid diethyl ester

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