2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid

Base Information

• Chemical Name: 2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid
• CAS No.: 5962-66-3
• Molecular Formula: C20H13NO4
• Molecular Weight: 121.227
• DSSTox Substance ID: DTXSID20387027
• ChEMBL ID: CHEMBL1542996
• Mol file: 5962-66-3.mol

Synonyms:5962-66-3;CBMicro_008913;MLS001209382;CHEMBL1542996;DTXSID20387027;2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid;HMS2823J22;(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-phenyl-acetic acid;SMSF0010231;STK508696;AKOS000622055;AKOS024288837;SMR000516620;BIM-0008824.P001;SR-01000517081;SR-01000517081-1;(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)(phenyl)acetic acid

Chemical Property of 2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid

Chemical Property:

• Vapor Pressure: 8.71E-14mmHg at 25°C
• Boiling Point: 569°Cat760mmHg
• Flash Point: 297.9°C
• Density: 1.46g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 331.08445790
• Heavy Atom Count: 25
• Complexity: 538

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

Technology Process of 2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid

There total 2 articles about 2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid 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: 44.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) → 1,3,5-dithiazinane (5962-66-3) + 1,5-dithia-3,7-diazabicyclo<3.3.1>nonane (281-20-9) + hexamethylenetetramine (100-97-0)

Guidance literature:

With ammonium hydroxide; hydrogen sulfide; In water; at 15 ℃;

DOI:10.1134/S1070428007060218

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) → 1,3,5-dithiazinane (5962-66-3) + [1,3,5]trithiane (291-21-4)

Guidance literature:

With ammonium hydrosulphide;

Reference yield:

1,3,5-dithiazinane (5962-66-3) + hydrogenchloride (7647-01-0,15364-23-5) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + ammonia (7664-41-7) + [1,3,5]trithiane (291-21-4)

Guidance literature:

upstream raw materials:

formaldehyd

Downstream raw materials:

formaldehyd

ammonia

[1,3,5]trithiane