Budiodarone

Base Information

• Chemical Name: Budiodarone
• CAS No.: 335148-45-3
• Molecular Formula: C₂₇H₃₁I₂NO₅
• Molecular Weight: 703.356
• UNII: F5Y53150C8
• DSSTox Substance ID: DTXSID301030142
• Nikkaji Number: J3.535.150G
• Wikipedia: Budiodarone
• Wikidata: Q4985107
• NCI Thesaurus Code: C83563
• Metabolomics Workbench ID: 149503
• ChEMBL ID: CHEMBL2105631
• Mol file: 335148-45-3.mol

Synonyms:AT1-2042;budiodarone

Chemical Property of Budiodarone

Chemical Property:

• Boiling Point: 672.2±55.0 °C(Predicted)
• PKA: 9.37±0.25(Predicted)
• PSA: 68.98000
• Density: 1.580±0.06 g/cm3(Predicted)
• LogP: 6.47780
• XLogP3: 7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 703.02917
• Heavy Atom Count: 35
• Complexity: 679

Purity/Quality:

99.3% ^*data from raw suppliers

(2S)-Butan-2-yl2-(3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
• Isomeric SMILES: CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
• Recent ClinicalTrials: Efficacy and Safety Study of an Antiarrhythmic Drug to Treat Atrial Fibrillation in Patients With Pacemakers
• Recent EU Clinical Trials: A Randomized, Double-Blind, Placebo-Controlled Study of ATI-2042 in Patients with Paroxysmal Atrial Fibrillation and Pacemakers with Atrial Fibrillation Data Logging Capabilities

Technology Process of Budiodarone

There total 1 articles about Budiodarone 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-(4-hydroxy-3,5-diiodo-benzoyl)-benzofuran-2-yl]-acetic acid (S)-sec-butyl ester + 2-chloro-N,N-diethylethylamine hydrochloride (869-24-9) → Budiodarone (335148-45-3)

Guidance literature:

With potassium hydrogencarbonate; In water; toluene; at 25 - 50 ℃;

upstream raw materials:

2-chloro-N,N-diethylethylamine hydrochloride

Refernces