Dicentrinone

Base Information

• Chemical Name: Dicentrinone
• CAS No.: 16408-78-9
• Molecular Formula: C₁₉H₁₃NO₅
• Molecular Weight: 335.316
• Hs Code.: 2934999090
• NSC Number: 617671
• UNII: K6CE5RM6EI
• DSSTox Substance ID: DTXSID20167705
• Nikkaji Number: J14.444D
• Wikidata: Q83037134
• Metabolomics Workbench ID: 136248
• ChEMBL ID: CHEMBL463284
• Mol file: 16408-78-9.mol

Synonyms:dicentrinone

Chemical Property of Dicentrinone

Chemical Property:

• Vapor Pressure: 3.34E-14mmHg at 25°C
• Boiling Point: 596.7°Cat760mmHg
• PKA: 1.93±0.20(Predicted)
• Flash Point: 314.7°C
• PSA: 66.88000
• Density: 1.449g/cm³
• LogP: 3.19210
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 335.07937252
• Heavy Atom Count: 25
• Complexity: 542

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)OC

Technology Process of Dicentrinone

There total 13 articles about Dicentrinone 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: 77.0%

(2-amino-4,5-dimethoxy-phenyl)([1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone → dicentrinone (16408-78-9)

Guidance literature:

(2-amino-4,5-dimethoxy-phenyl)([1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone; With sulfuric acid; sodium nitrite; In water; at 0 - 8 ℃; for 0.25h;

With copper; In water; at 60 ℃;

DOI:10.1039/c8ra05338c

Reference yield: 60.0%

dicentrine (26110-43-0) → dicentrinone (16408-78-9)

Guidance literature:

With potassiuim nitrosodisulfonate; sodium carbonate; In ethanol; water; for 72h;

DOI:10.1016/S0040-4039(01)90506-4

Reference yield:

nordicentrine (25394-59-6) → dicentrinone (16408-78-9)

Guidance literature:

With iodine; sodium acetate; In ethanol; Heating;

DOI:10.1016/S0040-4020(01)88952-3

upstream raw materials:

nordicentrine

diazomethane

machigline

C₂₁H₁₇NO₅

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