2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione

Base Information

• Chemical Name: 2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione
• CAS No.: 96562-96-8
• Molecular Formula: C8H7 Br N2 O2
• Molecular Weight: 243.06
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40453935
• Nikkaji Number: J1.601.636E
• Wikidata: Q82275233
• Metabolomics Workbench ID: 134047
• ChEMBL ID: CHEMBL440356
• Mol file: 96562-96-8.mol

Synonyms:96562-96-8;2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione;2-Bromoaldisin;2-BROMOALDISINE;CHEMBL440356;2-Bromo-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione;2-Bromo-6,7-dihydro-1H,5H-pyrrolo-[2,3-c]azepine-4,8-dione;2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione;2-bromo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4,8-dione;3-Quinolinol, 5-fluoro-;SCHEMBL7837428;DTXSID40453935;BDBM50108774;MFCD08166399;PB34266;CS-0057689;SR-00000001857;SR-00000001857-1

Chemical Property of 2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.627
• Boiling Point: 607.2°Cat760mmHg
• Flash Point: 321.1°C
• PSA: 61.96000
• Density: 1.767g/cm³
• LogP: 1.42220
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 241.96909
• Heavy Atom Count: 13
• Complexity: 257

Purity/Quality:

97% ^*data from raw suppliers

2-Bromo-6,7-dihydro-1H,5H-pyrrolo-[2,3-c]azepine-4,8-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC(=O)C2=C(C1=O)C=C(N2)Br

Technology Process of 2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione

There total 3 articles about 2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-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: 68.0%

3-(3-bromopyrrol-5ylcarbonylamino)propionic acid (859850-57-0) + phosphorus pentoxide + 3-[(5-bromo-1H-pyrrole-2-carbonyl)-amino]-propionic acid (872971-60-3) → 2-bromoaldisine (96562-96-8) + 3-bromoaldisin (161200-38-0)

Guidance literature:

With sodium hydroxide; PPA; In ethyl acetate;

Reference yield: 64.0%

3-(3-bromopyrrol-5ylcarbonylamino)propionic acid (859850-57-0) → 2-bromoaldisine (96562-96-8) + 3-bromoaldisin (161200-38-0)

Guidance literature:

With phosphorus pentoxide; at 105 ℃; for 1h;

DOI:10.1002/jhet.276

Reference yield:

3-[(5-bromo-1H-pyrrole-2-carbonyl)-amino]-propionic acid (872971-60-3) → 2-bromoaldisine (96562-96-8) + 3-bromoaldisin (161200-38-0)

Guidance literature:

With PPA-P₂O₅; at 100 ℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/0040-4039(94)02222-W

upstream raw materials:

3-[(5-bromo-1H-pyrrole-2-carbonyl)-amino]-propionic acid

3-(3-bromopyrrol-5ylcarbonylamino)propionic acid

Downstream raw materials:

hymenialdisine

2-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione

(Z)-4-(2-(methylthio)-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one

(Z)-4-(2-amino-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one