Methyl 6-fluoro-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

Base Information

• Chemical Name: Methyl 6-fluoro-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
• CAS No.: 583880-92-6
• Molecular Formula: C11H8FNO3
• Molecular Weight: 221.18500
• DSSTox Substance ID: DTXSID90700143
• Wikidata: Q82631338
• Mol file: 583880-92-6.mol

Synonyms:METHYL 6-FLUORO-1-OXO-1,2-DIHYDROISOQUINOLINE-4-CARBOXYLATE;583880-92-6;SCHEMBL2915155;DTXSID90700143;BCAREWFGPAREQL-UHFFFAOYSA-N;methyl 6-fluoro-1oxo-1,2-dihydroisoquinoline-4-carboxylate

Chemical Property of Methyl 6-fluoro-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

Chemical Property:

• Boiling Point: 453.5±45.0 °C(Predicted)
• PKA: 11.15±0.40(Predicted)
• PSA: 59.42000
• Density: 1.366±0.06 g/cm3(Predicted)
• LogP: 1.86610
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.04882128
• Heavy Atom Count: 16
• Complexity: 353

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CNC(=O)C2=C1C=C(C=C2)F

Technology Process of Methyl 6-fluoro-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

There total 4 articles about Methyl 6-fluoro-1-oxo-1,2-dihydroisoquinoline-4-carboxylate 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: 94.8%

1,3,5-Triazine (290-87-9) + methyl 4-fluoro-2-(2-methoxy-2-oxoethyl)benzoate → methyl 6-fluoro-1-oxo-2H-isoquinoline-4-carboxylate (583880-92-6)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃; for 15h; Inert atmosphere;

DOI:10.1016/j.tetlet.2018.09.029

Reference yield:

C11H7FO4 (583880-91-5) → methyl 6-fluoro-1-oxo-2H-isoquinoline-4-carboxylate (583880-92-6)

Guidance literature:

With ammonium acetate; In acetic acid; at 80 ℃;

DOI:10.1016/j.bmcl.2012.09.112

Reference yield:

2-(carboxymethyl)-4-fluorobenzoic acid (500779-09-9) → methyl 6-fluoro-1-oxo-2H-isoquinoline-4-carboxylate (583880-92-6)

Guidance literature:

Multi-step reaction with 3 steps

1: acetic anhydride / 110 °C

2: sulfuric acid / methanol

3: ammonium acetate / acetic acid / 80 °C

With sulfuric acid; ammonium acetate; In methanol; acetic anhydride; acetic acid;

DOI:10.1016/j.bmcl.2012.09.112

upstream raw materials:

2-(carboxymethyl)-4-fluorobenzoic acid

C₁₁H₇FO₄

C₁₁H₇FO₄

1,3,5-Triazine

Downstream raw materials:

C₂₄H₂₄Cl₂FN₃O₄

C₂₆H₂₇ClN₄O₆S

C₂₆H₂₉Cl₂N₃O₆S

C₂₆H₃₀ClN₃O₆S

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