Pedicin

Base Information

• Chemical Name: Pedicin
• CAS No.: 521-51-7
• Molecular Formula: C18H18 O6
• Molecular Weight: 330.337
• Hs Code.: 2914509090
• NSC Number: 255993
• Nikkaji Number: J107.397D
• Wikidata: Q76312753
• Metabolomics Workbench ID: 26834
• ChEMBL ID: CHEMBL481972
• Mol file: 521-51-7.mol

Synonyms:PEDICIN;521-51-7;(E)-1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one;2',5'-Dihydroxy-3',4',6'-trimethoxychalcone;CHEMBL481972;Chalcone, 2',5'-dihydroxy-3',4',6'-trimethoxy-;(2E)-1-(2,5-Dihydroxy-3,4,6-trimethoxyphenyl)-3-phenyl-2-propen-1-one;LMPK12120359;NSC255993;AKOS027380255;NSC-255993;3,6-DIHYDROXY-2,4,5-TRIMETHOXYCHALCONE

Chemical Property of Pedicin

Chemical Property:

• Vapor Pressure: 3.43E-14mmHg at 25°C
• Melting Point: 145 °C
• Boiling Point: 583°Cat760mmHg
• PKA: 7.55±0.50(Predicted)
• Flash Point: 213.3°C
• PSA: 85.22000
• Density: 1.276g/cm³
• LogP: 3.01970
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 330.11033829
• Heavy Atom Count: 24
• Complexity: 431

Purity/Quality:

98%min ^*data from raw suppliers

3'',6''-Dihydroxy-2'',4'',5''-trimethoxychalcone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=C(C(=C1C(=O)C=CC2=CC=CC=C2)O)OC)OC)O
• Isomeric SMILES: COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)OC)OC)O

Technology Process of Pedicin

There total 4 articles about Pedicin 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:

→ 3'.6'-dihydroxy-2'.4'.5'-trimethoxy-trans-chalcone (521-51-7)

Guidance literature:

With sodium hydroxide; Ansaeuern der erhaltenen Loesung mit wss.HCl;

Reference yield:

2E-1-(2'-hydroxy-3',4',6'-trimethoxyphenyl)-3-(phenyl)-prop-2-en-1-one (91856-16-5) → 3'.6'-dihydroxy-2'.4'.5'-trimethoxy-trans-chalcone (521-51-7)

Guidance literature:

With pyridine; potassium hydroxide; dipotassium peroxodisulfate; Erwaermen des Reaktionsgemisches mit Na₂SO₃, wss.HCl und Benzol;

Reference yield:

1-(2-hydroxy-3,4,6-trimethoxyphenyl)ethanone (7507-98-4) → 3'.6'-dihydroxy-2'.4'.5'-trimethoxy-trans-chalcone (521-51-7)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol; aqueous KOH

2: pyridine; aqueous KOH; aqueous .K₂S₂O₈ / Erwaermen des Reaktionsgemisches mit Na₂SO₃, wss.HCl und Benzol

With pyridine; potassium hydroxide; dipotassium peroxodisulfate; ethanol;

upstream raw materials:

2E-1-(2'-hydroxy-3',4',6'-trimethoxyphenyl)-3-(phenyl)-prop-2-en-1-one

1-(2-hydroxy-3,4,6-trimethoxyphenyl)ethanone

benzaldehyde

Downstream raw materials:

2',5'-dihydroxy-4'-methoxy-3',6'-dioxochalcone

benzaldehyde