Arhalofenate

Base Information

• Chemical Name: Arhalofenate
• CAS No.: 24136-23-0
• Molecular Formula: C19H17 Cl F3 N O4
• Molecular Weight: 415.796
• Hs Code.: 2924299090
• European Community (EC) Number: 689-413-0
• UNII: 1P01UJR9X1
• ChEMBL ID: CHEMBL2103824
• DSSTox Substance ID: DTXSID301347353
• Metabolomics Workbench ID: 152906
• NCI Thesaurus Code: C83536
• Wikidata: Q653074
• Mol file: 24136-23-0.mol

Synonyms:arhalofenate;MBX-102

Chemical Property of Arhalofenate

Chemical Property:

• Boiling Point: 551.1±50.0 °C(Predicted)
• PKA: 15.32±0.46(Predicted)
• PSA: 68.12000
• Density: 1.331
• LogP: 4.99850
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ≥35mg/mL
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 415.0798202
• Heavy Atom Count: 28
• Complexity: 524

Purity/Quality:

99% ^*data from raw suppliers

MBX102 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T,N
• Statements: 25-36-50/53
• Safety Statements: 26-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCCOC(=O)C(C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F
• Isomeric SMILES: CC(=O)NCCOC(=O)[C@@H](C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F
• Recent ClinicalTrials: Evaluate the Efficacy and Safety of Arhalofenate for Preventing Flares and Reducing Serum Uric Acid in Gout Patients
• Uses: MBX 102 is used as a new medication to treat and prevent acute gouty flares, also used as URAT 1 inhibitor.

Technology Process of Arhalofenate

There total 8 articles about Arhalofenate 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: 81.4%

(2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid (23953-39-1) + 2-acetylaminoethanol (142-26-7) → Arhalofenate (24136-23-0)

Guidance literature:

With diisopropyl-carbodiimide; In toluene; at 0 - 20 ℃; Reagent/catalyst; Solvent; Temperature;

Reference yield: 73.0%

(-)4-chlorophenyl-(3-trifluoromethylphenoxy)-acetyl chloride + 2-acetylaminoethanol (142-26-7) → (-)-halofenate (24136-23-0)

Guidance literature:

pyridine; In diethyl ether; N,N-dimethyl-formamide; at 0 - 20 ℃; for 16.6667h; Product distribution / selectivity;

Reference yield:

N-acetylaminoethyl 2-bromo-2-(4-chlorophenyl)acetate + 3-Trifluoromethylphenol (98-17-9) → 2-acetamidoethyl (3-trifluoromethylphenoxy)(4-chlorophenyl)acetate (24136-23-0,24136-24-1,26718-25-2)

Guidance literature:

With potassium hydroxide; In isopropyl alcohol; at 20 ℃; for 4h;

upstream raw materials:

3-Trifluoromethylphenol

2-acetylaminoethanol

2-acetamidoethyl (3-trifluoromethylphenoxy)(4-chlorophenyl)acetate

C₁₅H₉Cl₂F₃O₂

Downstream raw materials:

halofenic acid

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