Isobergapten

Base Information

• Chemical Name: Isobergapten
• CAS No.: 482-48-4
• Molecular Formula: C₁₂H₈O₄
• Molecular Weight: 216.193
• Hs Code.: 2932999099
• European Community (EC) Number: 683-112-8
• UNII: 27X3V737WH
• DSSTox Substance ID: DTXSID8075415
• Nikkaji Number: J13.193H
• Wikidata: Q27155416
• Metabolomics Workbench ID: 74330
• ChEMBL ID: CHEMBL141690
• Mol file: 482-48-4.mol

Synonyms:Isobergapten;482-48-4;Isobergaptene;5-methoxyfuro[2,3-h]chromen-2-one;5-Methoxyangelicin;2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-;UNII-27X3V737WH;CHEBI:81487;27X3V737WH;2H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-;5-Methoxy-2H-furo[2,3-H]chromen-2-one;5-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one;SPBio_000306;5-methoxy-angelicin;ISO-BERGAPTEN;Spectrum_000630;SpecPlus_000152;Spectrum2_000313;Spectrum3_001226;Spectrum4_001445;Spectrum5_000029;BSPBio_002672;KBioGR_001929;KBioSS_001110;SPECTRUM300032;MLS000574855;DivK1c_006248;CHEMBL141690;MEGxp0_000707;SCHEMBL2253427;DTXSID8075415;KBio1_001192;KBio2_001110;KBio2_003678;KBio2_006246;KBio3_002172;HMS2201F13;HMS3330D17;HY-N0764;CCG-38589;MFCD00016756;s9557;AKOS000277832;SDCCGMLS-0066519.P001;NCGC00095572-01;NCGC00095572-02;NCGC00095572-03;NCGC00178537-01;AC-34979;MS-23185;SMR000156214;CS-0009791;FT-0603415;5-Methoxy-2H-furo[2,3-H]chromen-2-one #;C18082;SR-01000721827;SR-01000721827-2;BRD-K31678817-001-02-0;BRD-K31678817-001-06-1;Q27155416;5-BENZOFURANACRYLIC ACID, 4-HYDROXY-6-METHOXY-, .DELTA.-LACTONE

Chemical Property of Isobergapten

Chemical Property:

• Vapor Pressure: 5.2E-07mmHg at 25°C
• Melting Point: 222°C
• Refractive Index: 1.635
• Boiling Point: 412.4 °C at 760 mmHg
• Flash Point: 203.2 °C
• PSA: 52.58000
• Density: 1.368 g/cm³
• LogP: 2.54780
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly, Heated)
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 216.04225873
• Heavy Atom Count: 16
• Complexity: 325

Purity/Quality:

98%,99%, ^*data from raw suppliers

Isobergapten ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C2C=CC(=O)OC2=C3C=COC3=C1
• Uses: antifungal,

Technology Process of Isobergapten

There total 6 articles about Isobergapten 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:

3,4,6-triacetoxy-2,3-dihydro-benzofuran (857550-90-4) → isobergapten (482-48-4)

Guidance literature:

Multi-step reaction with 2 steps

2: aq. NaOH solution / anschliessendes Ansaeuern und Erhitzen des Reaktionsprodukts unter vermindertem Druck

With sodium hydroxide;

Reference yield:

(8-formyl-5-methoxy-2-oxo-2H-chromen-7-yloxy)-acetic acid → isobergapten (482-48-4)

Guidance literature:

With sodium acetate; acetic anhydride;

Reference yield:

yunngnin B (859323-93-6) → isobergapten (482-48-4)

Guidance literature:

Multi-step reaction with 3 steps

1: acetone; potassium carbonate

2: aqueous methanol. KOH-solution

3: acetic acid anhydride; sodium acetate

With potassium hydroxide; sodium acetate; acetic anhydride; potassium carbonate; acetone;

upstream raw materials:

bergaptol

dimethyl sulfate

yunngnin B

(8-formyl-5-methoxy-2-oxo-2H-chromen-7-yloxy)-acetic acid ethyl ester