Linzagolix choline

Base Information

• Chemical Name: Linzagolix choline
• CAS No.: 1321816-57-2
• Molecular Formula: C₅H₁₄NO*C₂₂H₁₄F₃N₂O₇S
• Molecular Weight: 611.596
• UNII: VHS6SC660Q
• DSSTox Substance ID: DTXSID201337397
• NCI Thesaurus Code: C174925
• RXCUI: 2621020
• ChEMBL ID: CHEMBL4298171
• Mol file: 1321816-57-2.mol

Synonyms:Linzagolix choline;OBE2109 choline;KLH-2109 choline;Linzagolix choline [USAN];1321816-57-2;VHS6SC660Q;UNII-VHS6SC660Q;Linzagolix choline (USAN);Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 3-(5-((2,3-difluoro-6-methoxyphenyl)methoxy)-2-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydro-2,4-dioxothieno(3,4-d)pyrimidine-5-carboxylate (1:1);Linzagolix choline salt;Linzagolix choline [WHO-DD];CHEMBL4298171;DTXSID201337397;BCP30450;AKOS040747106;D11609

Chemical Property of Linzagolix choline

Chemical Property:

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 611.15492052
• Heavy Atom Count: 42
• Complexity: 867

Purity/Quality:

99% ,99.9%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C[N+](C)(C)CCO.COC1=C(C(=C(C=C1)F)F)COC2=C(C=C(C(=C2)N3C(=O)C4=C(SC=C4NC3=O)C(=O)[O-])F)OC
• Recent EU Clinical Trials: A double-blind randomized extension study to assess the long-term efficacy and safety of linzagolix in subjects with endometriosis-associated pain.

Technology Process of Linzagolix choline

There total 12 articles about Linzagolix choline 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:

3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid (935283-04-8) + choline acetate (14586-35-7) → 3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid (2-hydroxyethyl)trimethylammonium (1321816-57-2)

Guidance literature:

3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid; With diisopropylamine; In methanol; water; at 20 ℃; for 0.166667h;

choline acetate; In water; at 40 - 60 ℃; for 5h; Cooling with ice;

Reference yield:

3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid (935283-04-8) + choline chloride (67-48-1) → 3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid (2-hydroxyethyl)trimethylammonium (1321816-57-2)

Guidance literature:

With triethylamine; In tetrahydrofuran; water; at 55 ℃; for 0.333333h;

Reference yield:

3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid (935283-04-8) + cholinium hydrogen carbonate (78-73-9) → 3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid (2-hydroxyethyl)trimethylammonium (1321816-57-2)

Guidance literature:

In tetrahydrofuran; water; at 55 ℃;

upstream raw materials:

3-[2-fluoro-5-(2,3-difluoro-6-methoxybenzyloxy)-4-methoxyphenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[3,4- d]pyrimidine-5-carboxylic acid

cholin hydroxide

2,3-difluoro-6-methoxybenzaldehyde

2,3-difluoro-6-methoxybenzyl alcohol

Refernces

• 1、 -. "SALT OF FUSED HETEROCYCLIC DERIVATIVE AND CRYSTAL THEREOF". Page/Page column 4. . Retrieved 2013/02/28.