Minalrestat

Base Information

• Chemical Name: Minalrestat
• CAS No.: 129688-50-2
• Molecular Formula: C₁₉H₁₁BrF₂N₂O₄
• Molecular Weight: 449.208
• Hs Code.: 2933990090
• UNII: G44PE6QB31
• DSSTox Substance ID: DTXSID201021572
• Nikkaji Number: J598.815B
• Wikidata: Q27278718
• NCI Thesaurus Code: C72820
• Pharos Ligand ID: YWJM3VU7NHGW
• ChEMBL ID: CHEMBL273910
• Mol file: 129688-50-2.mol

Synonyms:minalrestat

Chemical Property of Minalrestat

Chemical Property:

• Vapor Pressure: 7.38E-20mmHg at 25°C
• Melting Point: 231-232℃
• Boiling Point: 707.4°Cat760mmHg
• Flash Point: 381.6°C
• PSA: 83.55000
• Density: 1.79g/cm³
• LogP: 2.46090
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 447.98703
• Heavy Atom Count: 28
• Complexity: 735

Purity/Quality:

98% ^*data from raw suppliers

Minalrestat ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NC(=O)C12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F
• Uses: Inhibitor(aldose reductase).

Technology Process of Minalrestat

There total 13 articles about Minalrestat 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: 86.0%

phosphoric acid (86119-84-8,7664-38-2) + 4-(2-Amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydro-1,3-dioxo-4-isoquinolinecarboxylic Acid Methyl Ester (129688-97-7) → minalrestat (129688-50-2,155683-53-7)

Guidance literature:

With NaH; In methanol; N,N-dimethyl-formamide;

Reference yield:

(S)-2-(4-Bromo-2-fluoro-benzyl)-4-carbamoylmethyl-6-fluoro-1,3-dioxo-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl ester (129689-22-1) → minalrestat (129688-50-2,155683-53-7)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 0.333333h;

DOI:10.1021/jm00039a017

Reference yield:

4-(2-Amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydro-1,3-dioxo-4-isoquinolinecarboxylic Acid Methyl Ester (129688-97-7) → minalrestat (129688-50-2,155683-53-7)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 0.333333h;

DOI:10.1021/jm00039a017

upstream raw materials:

4-(2-Amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydro-1,3-dioxo-4-isoquinolinecarboxylic Acid Methyl Ester

phosphoric acid

(S)-2-(4-Bromo-2-fluoro-benzyl)-4-carbamoylmethyl-6-fluoro-1,3-dioxo-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl ester

6-fluorohomophthalic anhydride

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