Arbaclofen placarbil

Base Information

• Chemical Name: Arbaclofen placarbil
• CAS No.: 847353-30-4
• Molecular Formula: C19H26ClNO6
• Molecular Weight: 399.872
• European Community (EC) Number: 692-848-9
• UNII: W89H91R7VX
• ChEMBL ID: CHEMBL2107312
• DSSTox Substance ID: DTXSID40233754
• Metabolomics Workbench ID: 151983
• NCI Thesaurus Code: C76088
• Wikidata: Q15408425
• Wikipedia: Arbaclofen_placarbil
• Mol file: 847353-30-4.mol

Synonyms:4-chloro-beta-((((2-methyl-1-(2-methyl-1-oxopropoxy)propoxy)carbonyl)amino)methyl)benzenepropanoic acid;arbaclofen placarbil;XP19986

Chemical Property of Arbaclofen placarbil

Chemical Property:

• PSA: 105.42000
• LogP: 4.01020
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 399.1448652
• Heavy Atom Count: 27
• Complexity: 502

Purity/Quality:

98%Min ^*data from raw suppliers

ARBACLOFEN PLACARBIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(OC(=O)C(C)C)OC(=O)NCC(CC(=O)O)C1=CC=C(C=C1)Cl
• Isomeric SMILES: CC(C)[C@@H](OC(=O)C(C)C)OC(=O)NC[C@H](CC(=O)O)C1=CC=C(C=C1)Cl
• Recent ClinicalTrials: A Study to Evaluate the Safety and Tolerability of Arbaclofen Placarbil (XP19986) in Subjects With Acute Back Spasms

Technology Process of Arbaclofen placarbil

There total 12 articles about Arbaclofen placarbil 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%

(1S)-1-[((3R,4R)-2,5-Dioxo-3,4-dibenzoyloxypyrrolidinyl)-oxycarbonyloxy]-2-methylpropyl 2-methylpropanoate + (R)-baclofen (69308-37-8) → [3H]-Arbaclofen placarbil (847353-30-4)

Guidance literature:

In tetrahydrofuran; water; at 18 - 20 ℃; for 4h; Product distribution / selectivity;

Reference yield: 78.0%

(S)-1-(2,5-dioxoazolidinyloxycarbonyloxy)-2-methylpropyl 2-methylpropanate (1174524-50-5) + (R)-baclofen (69308-37-8) → [3H]-Arbaclofen placarbil (847353-30-4)

Guidance literature:

With tert-butyl methyl ether; In water; at 45 ℃; for 6h; Large scale;

DOI:10.1021/acs.oprd.0c00491

Reference yield: 65.0%

1-((2,5-dioxopyrrolidin-1-yl-oxycarbonyloxy)-2-methylpropyl)-2-methylpropanoate + (R)-baclofen (69308-37-8) → (3R)-4-{[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino}-3-(4-chlorophenyl)butanoic acid (847353-27-9) + [3H]-Arbaclofen placarbil (847353-30-4)

Guidance literature:

In water; acetonitrile; at 20 ℃; for 4h;

upstream raw materials:

(R)-baclofen

Tetramethylammonium Isobutyrate

isobutyric Acid

tert-butyl methyl ether

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