8-(1-methylethylidene)-2-(2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

Base Information

• Chemical Name: 8-(1-methylethylidene)-2-(2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
• CAS No.: 5627-31-6
• Molecular Formula: C₁₈H₁₆N₂O₄
• Molecular Weight: 324.3306
• DSSTox Substance ID: DTXSID20386257
• Mol file: 5627-31-6.mol

Synonyms:5627-31-6;AC1MEKE1;CBMicro_000529;DTXSID20386257;SMSF0006533;STK258099;AKOS000365355;AKOS022062457;CB01750;BIM-0000338.P001;SR-01000421366;SR-01000421366-1;2-(2-nitrophenyl)-8-(propan-2-ylidene)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione;8-(1-methylethylidene)-2-(2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

Chemical Property of 8-(1-methylethylidene)-2-(2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

Chemical Property:

• Vapor Pressure: 1.47E-12mmHg at 25°C
• Boiling Point: 559.7°C at 760 mmHg
• Flash Point: 292.3°C
• Density: 1.381g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 324.11100700
• Heavy Atom Count: 24
• Complexity: 652

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=CC=C4[N+](=O)[O-])C

Technology Process of 8-(1-methylethylidene)-2-(2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

There total 4 articles about 8-(1-methylethylidene)-2-(2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione 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:

2-(γ-hydroxyethylamino)-Δ2-1,3-diazacycloheptene hydroiodide → 1,45,6-triazabicyclo[3.5.0]dec-4-ene (5627-31-6)

Guidance literature:

2-(γ-hydroxyethylamino)-Δ²-1,3-diazacycloheptene hydroiodide; With phosphorus tribromide; In chloroform; Heating;

With potassium hydroxide; In methanol; for 2h; Heating;

DOI:10.1039/b608422b

Reference yield:

1,3-diazacycloheptane-2-thione (5700-04-9) → 1,45,6-triazabicyclo[3.5.0]dec-4-ene (5627-31-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: ethanol / 1 h / Heating

2.1: KOH / ethanol / Heating

3.1: PBr₃ / CHCl₃ / Heating

3.2: KOH / methanol / 2 h / Heating

With potassium hydroxide; phosphorus tribromide; In ethanol; chloroform;

DOI:10.1039/b608422b

Reference yield:

→ 1.2.5.6.7.8-Hexahydro-3H-imidazo<1.2-a>1.3-diazepin (5627-31-6)

Guidance literature:

With potassium hydroxide;

DOI:10.1139/v57-190

upstream raw materials:

1,3-diazacycloheptane-2-thione

Downstream raw materials:

1-sulfanilyl-2,3,5,6,7,8-hexahydro-1H-imidazo[1,2-a][1,3]diazepine

acetic acid-[4-(2,3,5,6,7,8-hexahydro-imidazo[1,2-a][1,3]diazepine-1-sulfonyl)-anilide]

1-(toluene-4-sulfonyl)-2,3,5,6,7,8-hexahydro-1H-imidazo[1,2-a][1,3]diazepine