E-3030 free acid

Base Information

• Chemical Name: E-3030 free acid
• CAS No.: 478926-45-3
• Molecular Formula: C₂₂H₂₃ClFNO₅
• Molecular Weight: 435.88
• UNII: 029U06V15C
• Wikidata: Q27231511
• Mol file: 478926-45-3.mol

Synonyms:E-3030 free acid;E3030 free acid;478926-45-3;029U06V15C;UNII-029U06V15C;(2S)-3-(3-((2S)-3-(4-Chloro-2-cyanophenoxy)-2-fluoropropoxy)phenyl)-2-isopropoxypropionic acid;(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-propan-2-yloxypropanoic acid;Benzenepropanoic acid, 3-((2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy)-alpha-(1-methylethoxy)-, (alphaS)-;(2S)-3-[3-[(2S)-3-(4-Chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid;SCHEMBL2866321;QICKBMIIFBKLBR-RXVVDRJESA-N;AKOS040748295;Q27231511;BENZENEPROPANOIC ACID, 3-((2S)-3-(4-CHLORO-2-CYANOPHENOXY)-2-FLUOROPROPOXY)-.ALPHA.-(1-METHYLETHOXY)-, (.ALPHA.S)-

Chemical Property of E-3030 free acid

Chemical Property:

• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 435.1248787
• Heavy Atom Count: 30
• Complexity: 583

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)OC(CC1=CC(=CC=C1)OCC(COC2=C(C=C(C=C2)Cl)C#N)F)C(=O)O
• Isomeric SMILES: CC(C)O[C@@H](CC1=CC(=CC=C1)OC[C@@H](COC2=C(C=C(C=C2)Cl)C#N)F)C(=O)O

Technology Process of E-3030 free acid

There total 3 articles about E-3030 free 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: 90.0%

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid methyl (913722-90-4) → (2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid (478926-45-3)

Guidance literature:

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid methyl; With sodium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 3.5h;

With hydrogenchloride; In tert-butyl methyl ether; water; Product distribution / selectivity;

Reference yield:

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid ethyl (913722-92-6) → (2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid (478926-45-3)

Guidance literature:

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid ethyl; With sodium hydroxide; water; In ethanol; at 20 ℃; for 2h;

With hydrogenchloride; In ethanol; water; at 0 ℃; Product distribution / selectivity;

Reference yield:

→ (2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid (478926-45-3)

Guidance literature:

upstream raw materials:

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid ethyl

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-isopropoxypropionic acid methyl