Calycosin

Base Information

• Chemical Name: Calycosin
• CAS No.: 20575-57-9
• Molecular Formula: C16H12O5
• Molecular Weight: 284.268
• Hs Code.: 2932996560
• European Community (EC) Number: 694-673-3
• UNII: 09N3E8P7TA
• ChEMBL ID: CHEMBL241608
• DSSTox Substance ID: DTXSID70174580
• Metabolomics Workbench ID: 22194
• Nikkaji Number: J16.804A
• Wikidata: Q5024637
• Wikipedia: Calycosin
• Mol file: 20575-57-9.mol

Synonyms:7,3'-dihydroxy-4'-methoxyisoflavone;calycosin

Chemical Property of Calycosin

Chemical Property:

• Appearance/Colour: White Powder
• Vapor Pressure: 3.9E-12mmHg at 25°C
• Melting Point: 245～247℃
• Refractive Index: 1.668
• Boiling Point: 536.8 °C at 760 mmHg
• PKA: 6.94±0.20(Predicted)
• Flash Point: 205.7 °C
• PSA: 79.90000
• Density: 1.42g/cm³
• LogP: 2.87980
• Storage Temp.: 2-8°C
• Solubility.: methanol: soluble1mg/mL, clear, colorless
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 284.06847348
• Heavy Atom Count: 21
• Complexity: 432

Purity/Quality:

≥98% ^*data from raw suppliers

Calycosin ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O

Technology Process of Calycosin

There total 4 articles about Calycosin 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: 72.0%

→ calycosin (20575-57-9)

Guidance literature:

With boron trifluoride diethyl etherate; Vilsmeier reagent; In N,N-dimethyl-formamide; at 0 - 20 ℃; Inert atmosphere;

With hydrogenchloride; In methanol; water; for 1h; Reflux;

Reference yield: 62.0%

2,4-dihydroxyphenyl 3'-hydroxy-4-methoxybenzyl ketone (36754-72-0) + orthoformic acid triethyl ester (122-51-0) → calycosin (20575-57-9)

Guidance literature:

With piperidine; In N,N-dimethyl-formamide; for 1h; Heating;

Reference yield:

homoisovanillic acid (1131-94-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) + recorcinol (108-46-3) → calycosin (20575-57-9)

Guidance literature:

homoisovanillic acid; recorcinol; With boron trifluoride diethyl etherate; at 85 - 90 ℃;

N,N-dimethyl-formamide; With phosphorus pentachloride; at 10 - 55 ℃; for 1h; Further stages;

upstream raw materials:

2,4-dihydroxyphenyl 3'-hydroxy-4-methoxybenzyl ketone

orthoformic acid triethyl ester

7-Hydroxy-3-(4-methoxy-phenyl)-chromen-4-on

homoisovanillic acid

Downstream raw materials:

3',7-diacetoxy-4'-methoxyisoflavone

calycosin-7-O-β-D-glucopyranoside