3-(10-Isopropylidene-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoi

Base Information

• Chemical Name: 3-(10-Isopropylidene-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoi
• CAS No.: 5830-73-9
• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.219
• DSSTox Substance ID: DTXSID80389688

Synonyms:5830-73-9;AC1MJFGY;CBMicro_034581;Oprea1_318654;Oprea1_791323;DTXSID80389688;STK260124;AKOS000365123;AKOS021996283;BIM-0034718.P001;SR-01000470784;SR-01000470784-1;3-(10-Isopropylidene-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoi;ethyl 3-[1,3-dioxo-8-(propan-2-ylidene)-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]benzoate

Chemical Property of 3-(10-Isopropylidene-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoi

Chemical Property:

• Vapor Pressure: 4.48E-13mmHg at 25°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 351.14705815
• Heavy Atom Count: 26
• Complexity: 684

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3C4C=CC(C3C2=O)C4=C(C)C

Technology Process of 3-(10-Isopropylidene-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoi

There total 7 articles about 3-(10-Isopropylidene-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoi 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: 90.0%

2-Methylcyclopentane-1,3-dione (765-69-5) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 3-(1-methyl-2,5-dioxocyclopentyl)propanoate (5830-73-9)

Guidance literature:

With triethylamine; for 16h; Heating;

DOI:10.1021/jo00391a009

Reference yield: 81.0%

methanol (67-56-1) + 2-methyl-2-(β-carboxyethyl)cyclopentene-1,3-dione (5895-65-8) → methyl 3-(1-methyl-2,5-dioxocyclopentyl)propanoate (5830-73-9)

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane; at 20 ℃; for 72h;

Reference yield:

2-Methylcyclopentane-1,3-dione (765-69-5) → methyl 3-(1-methyl-2,5-dioxocyclopentyl)propanoate (5830-73-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 90 percent / H₂O / 8 h / 50 °C

2: 85 percent / Jones' reagent / acetone / 0.33 h / 20 °C

3: 81 percent / p-toluenesulfonic acid / CH₂Cl₂ / 72 h / 20 °C

With jones' reagent; toluene-4-sulfonic acid; In dichloromethane; water; acetone;

upstream raw materials:

methanol

2-methyl-2-(β-carboxyethyl)cyclopentene-1,3-dione

(+/-)-5-methylbicyclo<3.2.1>octane-2,6,8-trione

2-Methylcyclopentane-1,3-dione

Downstream raw materials:

4at-Methyl-2,5-dioxo-(7arH)-2,3,4,4a,5,6,7,7a-octahydro-cyclopentapyran

(1S,6S)-6-methyl-2-oxabicyclo<4.3.0>nonane-3,7-dione

(4aR,7aS)-4a-Methyl-hexahydro-cyclopenta[b]pyran-2,5-dione

(4aR,7aR)-4a-Methyl-hexahydro-cyclopenta[b]pyran-2,5-dione

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