Santal

Base Information

• Chemical Name: Santal
• CAS No.: 529-60-2
• Molecular Formula: C16H12O6
• Molecular Weight: 300.268
• Nikkaji Number: J11.879F
• Wikidata: Q104402253
• Metabolomics Workbench ID: 22483
• Mol file: 529-60-2.mol

Synonyms:Santal;529-60-2;5,3',4'-Trihydroxy-7-methoxyisoflavone;3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one;SCHEMBL2313317;CHEBI:174860;LMPK12050346;3',4',5-trihydroxy-7-methoxyisoflavone

Chemical Property of Santal

Chemical Property:

• PSA: 100.13000
• LogP: 2.58540
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 300.06338810
• Heavy Atom Count: 22
• Complexity: 462

Purity/Quality:

98%min ^*data from raw suppliers

Santal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O
• Uses: Santal is used in a kind of formula of mosquito-repellent perfume.

Technology Process of Santal

There total 6 articles about Santal 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-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one (40316-84-5) → 5,3'4'-trihydroxy-7-methoxyisoflavone (529-60-2)

Guidance literature:

With hydrogen iodide; acetic anhydride; at 120 ℃;

DOI:10.1007/BF03052676

Reference yield:

3-(3',4'-methylendioxyphenyl)-5,7-dimethoxy-4H-chromen-4-one (22044-59-3) → 5,3'4'-trihydroxy-7-methoxyisoflavone (529-60-2)

Guidance literature:

With aluminium trichloride; nitrobenzene;

Reference yield:

3,5-dihydroxyphenol (108-73-6) → 5,3'4'-trihydroxy-7-methoxyisoflavone (529-60-2)

Guidance literature:

Multi-step reaction with 4 steps

1: diethyl ether; hydrogen chloride; zinc chloride / Erhitzen des Reaktionsprodukts mit Wasser

2: dimethyl sulfate; potassium carbonate; acetone

3: sodium

4: aluminium chloride; nitrobenzene

With hydrogenchloride; aluminium trichloride; diethyl ether; sodium; potassium carbonate; nitrobenzene; acetone; dimethyl sulfate; zinc(II) chloride;

upstream raw materials:

3-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one

3-(3',4'-methylendioxyphenyl)-5,7-dimethoxy-4H-chromen-4-one

3,5-dihydroxyphenol

2-(benzo[d][1,3]dioxol-5-yl)-1-(2,4,6-trihydroxyphenyl)ethanone

Downstream raw materials:

5,3'4'-triacetoxy-7-methoxyisoflavone

3,4-Dihydroxybenzoic acid