1,3-Diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate

Base Information

• Chemical Name: 1,3-Diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate
• CAS No.: 63010-68-4
• Molecular Formula: C14H16FNO4
• Molecular Weight: 281.284
• Hs Code.: 2922499990
• European Community (EC) Number: 667-437-2
• Mol file: 63010-68-4.mol

Synonyms:63010-68-4;1,3-diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate;diethyl 2-[(2-fluoroanilino)methylene]malonate;2-[(2-Fluoro-phenylamino)-methylene]-malonic acid diethyl ester;Diethyl 2-(((2-fluorophenyl)amino)methylene)malonate;diethyl 2-[(2-fluoroanilino)methylidene]propanedioate;Maybridge1_000844;CBMicro_044949;SCHEMBL4154245;HMS543O08;MFCD00017907;STK031963;AKOS000669740;BIM-0045014.P001;5J-054;EN300-110925;AB00102436-01;diethyl 2-[(2-fluorophenylamino)methylidene]malonate;Diethyl2-(((2-fluorophenyl)amino)methylene)malonate;J-650056;diethyl {[(2-fluorophenyl)amino]methylidene}propanedioate;2-[(2-fluorophenylamino)methylene]-malonic acid diethyl ester

Chemical Property of 1,3-Diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate

Chemical Property:

• PSA: 64.63000
• LogP: 2.32070
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 281.10633615
• Heavy Atom Count: 20
• Complexity: 350

Purity/Quality:

DIETHYL 2-(2-FLUOROANILINOMETHYLENE)MALONATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=CNC1=CC=CC=C1F)C(=O)OCC

Technology Process of 1,3-Diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate

There total 4 articles about 1,3-Diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate 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: 100.0%

2-Fluoroaniline (348-54-9) + diethyl methoxymethylenemalonate (40131-09-7) → diethyl [(2-fluoroanilino)methylidene]malonate (63010-68-4)

Guidance literature:

at 250 ℃; for 0.0333333h; microwave irradiation;

DOI:10.1135/cccc20060978

Reference yield: 93.4%

2-Fluoroaniline (348-54-9) + diethyl 2-ethoxymethylenemalonate (87-13-8) → diethyl [(2-fluoroanilino)methylidene]malonate (63010-68-4)

Guidance literature:

at 100 ℃; for 3h; Inert atmosphere;

Reference yield: 92.0%

→ diethyl [(2-fluoroanilino)methylidene]malonate (63010-68-4)

Guidance literature:

upstream raw materials:

2-Fluoroaniline

diethyl 2-ethoxymethylenemalonate

diethyl methoxymethylenemalonate

diethyl malonate

Downstream raw materials:

ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

ethyl N-benzyl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Refernces

• 1、 Agnetta, Luca,Kauk, Michael,Canizal, Maria Consuelo Alonso,Messerer, Regina,Holzgrabe, Ulrike,Hoffmann, Carsten,Decker, Michael. "A Photoswitchable Dualsteric Ligand Controlling Receptor Efficacy". supporting information. p. 7282 - 7287. Retrieved 2017/06/13.
• 2、 Chen, Xinyu,Kl?ckner, Jessika,Holze, Janine,Zimmermann, Cornelia,Seemann, Wiebke K.,Schrage, Ramona,Bock, Andreas,Mohr, Klaus,Tr?nkle, Christian,Holzgrabe, Ulrike,Decker, Michael. "Rational design of partial agonists for the muscarinic M1 acetylcholine receptor". . p. 560 - 576. Retrieved 2015/01/30.