Methyl 3-{[2-(1,3-benzodioxol-5-yl)-4-oxocyclohex-2-en-1-yl]amino}-3-oxopropanoate

Base Information

• Chemical Name: Methyl 3-{[2-(1,3-benzodioxol-5-yl)-4-oxocyclohex-2-en-1-yl]amino}-3-oxopropanoate
• CAS No.: 7628-61-7
• Molecular Formula: C₁₇H₁₇NO₆
• Molecular Weight: 331.325
• NSC Number: 118636
• DSSTox Substance ID: DTXSID00297857

Synonyms:7628-61-7;NSC118636;methyl 3-{[2-(1,3-benzodioxol-5-yl)-4-oxocyclohex-2-en-1-yl]amino}-3-oxopropanoate;DTXSID00297857;NSC-118636

Chemical Property of Methyl 3-{[2-(1,3-benzodioxol-5-yl)-4-oxocyclohex-2-en-1-yl]amino}-3-oxopropanoate

Chemical Property:

• Vapor Pressure: 1.57E-12mmHg at 25°C
• Boiling Point: 559°C at 760 mmHg
• Flash Point: 291.9°C
• Density: 1.36g/cm³
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 331.10558726
• Heavy Atom Count: 24
• Complexity: 557

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)NC1CCC(=O)C=C1C2=CC3=C(C=C2)OCO3

Technology Process of Methyl 3-{[2-(1,3-benzodioxol-5-yl)-4-oxocyclohex-2-en-1-yl]amino}-3-oxopropanoate

There total 1 articles about Methyl 3-{[2-(1,3-benzodioxol-5-yl)-4-oxocyclohex-2-en-1-yl]amino}-3-oxopropanoate 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:

→ N-(2-benzo[1,3]dioxol-5-yl-4-oxo-cyclohex-2-enyl)-malonamic acid methyl ester (7628-61-7)

Guidance literature:

VIb, Carbomethoxyacetylchlorid;

DOI:10.1021/ja00967a052

Reference yield:

N-(2-benzo[1,3]dioxol-5-yl-4-oxo-cyclohex-2-enyl)-malonamic acid methyl ester (7628-61-7) → (+/-)-Crinan (510-70-3,4517-24-2,22672-76-0)

Guidance literature:

Multi-step reaction with 5 steps

1: NaH / tetrahydrofuran

2: (i) NaOH, (ii) LiI, diglyme

4: H₂ / Raney-Ni / dioxane / Heating

5: (i) LiAlH₄, (ii) /BRN= 1209228/, aq. HCl

With hydrogen; sodium hydride; nickel; In tetrahydrofuran; 1,4-dioxane;

DOI:10.1021/ja00967a052

Downstream raw materials:

(+/-)-Crinan

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