Methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-azaindacene-4-carboxylate

Base Information

• Chemical Name: Methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-azaindacene-4-carboxylate
• CAS No.: 866393-57-9
• Molecular Formula: C₁₉H₁₇NO₄
• Molecular Weight: 323.348
• DSSTox Substance ID: DTXSID80469757
• Nikkaji Number: J2.236.920B
• Wikidata: Q82297610
• Mol file: 866393-57-9.mol

Synonyms:866393-57-9;Methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-azaindacene-4-carboxylate;METHYL2-METHYL-8-OXO-3-PHENYL-5,6,7,8-TETRAHYDRO-1-OXA-7A-AZAINDACENE-4-CARBOXYLATE;methyl 2-methyl-9-oxo-3-phenyl-6,7-dihydro-5H-furo[2,3-f]indolizine-4-carboxylate;DTXSID80469757;AKOS015911870;FT-0653327;A841754;Methyl 2-methyl-9-oxo-3-phenyl-5,6,7,9-tetrahydrofuro[2,3-f]indolizine-4-carboxylate

Chemical Property of Methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-azaindacene-4-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.642
• Boiling Point: 535.398°C at 760 mmHg
• Flash Point: 277.599°C
• PSA: 61.44000
• Density: 1.346g/cm³
• LogP: 3.30270
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 323.11575802
• Heavy Atom Count: 24
• Complexity: 578

Purity/Quality:

97% ^*data from raw suppliers

METHYL 2-METHYL-8-OXO-3-PHENYL-5,6,7,8-TETRAHYDRO-1-OXA-7A-AZAINDACENE-4-CARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C2=C(O1)C(=O)N3CCCC3=C2C(=O)OC)C4=CC=CC=C4

Technology Process of Methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-azaindacene-4-carboxylate

There total 4 articles about Methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-azaindacene-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: 80.0%

methyl 6-hydroxy-5-oxo-7-(1-phenylallyl)-1,2,3,5-tetrahydroindolizine-8-carboxylate (866393-54-6) → methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-aza-s-indacene-4-carboxylate (866393-57-9)

Guidance literature:

With oxygen; palladium dichloride; In water; N,N-dimethyl-formamide; at 20 ℃; for 12h;

DOI:10.1021/jo0511492

Reference yield:

1-(2-benzenesulfonyl-2-diazoacetyl)pyrrolidin-2-one (185198-40-7) → methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-aza-s-indacene-4-carboxylate (866393-57-9)

Guidance literature:

Multi-step reaction with 4 steps

1: Rh(II)

2: 95 percent / K₂CO₃ / acetone / 18 h / Heating

3: 80 percent / dimethylformamide / 1 h / Heating

4: 80 percent / O₂; CuCl₂*H₂O; PdCl₂ / dimethylformamide; H₂O / 12 h / 20 °C

With oxygen; potassium carbonate; palladium dichloride; rhodium⁽²⁺⁾; In water; N,N-dimethyl-formamide; acetone; 2: Williamson etherification / 3: Claisen rearrangement;

DOI:10.1021/jo0511492

Reference yield:

methyl 6-(3-phenylallyloxy)-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (866393-50-2) → methyl 2-methyl-8-oxo-3-phenyl-5,6,7,8-tetrahydro-1-oxa-7a-aza-s-indacene-4-carboxylate (866393-57-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 80 percent / dimethylformamide / 1 h / Heating

2: 80 percent / O₂; CuCl₂*H₂O; PdCl₂ / dimethylformamide; H₂O / 12 h / 20 °C

With oxygen; palladium dichloride; In water; N,N-dimethyl-formamide; 1: Claisen rearrangement;

DOI:10.1021/jo0511492

upstream raw materials:

methyl 6-hydroxy-5-oxo-7-(1-phenylallyl)-1,2,3,5-tetrahydroindolizine-8-carboxylate

methyl 6-(3-phenylallyloxy)-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate

6-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid methyl ester

1-(2-benzenesulfonyl-2-diazoacetyl)pyrrolidin-2-one

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