Coumestrol diacetate

Base Information

• Chemical Name: Coumestrol diacetate
• CAS No.: 35826-57-4
• Molecular Formula: C19H12 O7
• Molecular Weight: 352.3
• Hs Code.: 2932999099
• European Community (EC) Number: 634-855-1
• NSC Number: 70641
• UNII: X24J95M1PC
• DSSTox Substance ID: DTXSID90957236
• Nikkaji Number: J2.792.629K
• Wikidata: Q27148736
• ChEMBL ID: CHEMBL230023
• Mol file: 35826-57-4.mol

Synonyms:Coumestrol diacetate;35826-57-4;7,12-Diacetoxycoumestane;NSC 70641;X24J95M1PC;6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-bis(acetyoxy)-;UNII-X24J95M1PC;(3-acetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-9-yl) acetate;CHEBI:79614;NSC-70641;3,9-Diacetoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one;6-oxo-6H-[1]benzofuro[3,2-c][1]benzopyran-3,9-diyl diacetate;3,9-DIACETOXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE;DIACETATE FOR FLUORESCENCELUORESCENCE;CHEMBL230023;DTXSID90957236;NSC70641;LS-35392;Q27148736;3,9-BIS(ACETYLOXY)-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE;6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3,9-BIS(ACETYLOXY)-;3-BENZOFURANCARBOXYLIC ACID, 2-(2,4-DIHYDROXYPHENYL)-6-HYDROXY-, .DELTA.-LACTONE, DIACETATE

Chemical Property of Coumestrol diacetate

Chemical Property:

• Vapor Pressure: 5.24E-12mmHg at 25°C
• Boiling Point: 546.7°Cat760mmHg
• Flash Point: 284.4°C
• PSA: 95.95000
• Density: 1.433g/cm³
• LogP: 3.54300
• Solubility.: DMSO: soluble
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 352.05830272
• Heavy Atom Count: 26
• Complexity: 603

Purity/Quality:

99% ^*data from raw suppliers

7,12-DIACETOXYCOUMESTAN 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC(=O)C)OC3=O

Technology Process of Coumestrol diacetate

There total 2 articles about Coumestrol diacetate 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:

→ Coumestrol diacetate (35826-57-4)

Guidance literature:

With sodium acetate; acetic anhydride;

DOI:10.1021/ja01549a067

Reference yield:

→ Coumestrol diacetate (35826-57-4)

Guidance literature:

aus Cumestrol, sd.Acetanhydrid, Na-acetat;

Reference yield:

Coumestrol diacetate (35826-57-4) → 3-hydroxy-9-methoxy-6H-benzofuro[3,2-c]chromen-6-one (1690-62-6)

Guidance literature:

Multi-step reaction with 4 steps

1: benzyl chloride; acetone; potassium carbonate / Reagens 4: Kaliumjodid

2: acetone; aq.-ethanolic hydrochloric acid

3: methyl iodide; acetone; potassium carbonate

4: acetic acid; concentrated aqueous hydrochloric acid

With hydrogenchloride; potassium carbonate; benzyl chloride; acetic acid; acetone; methyl iodide;

DOI:10.1021/jo01093a603

Downstream raw materials:

9-acetoxy-3-benzyloxy-benzofuro[3,2-c]chromen-6-one

3-hydroxy-9-methoxy-6H-benzofuro[3,2-c]chromen-6-one

3-benzyloxy-9-hydroxy-benzofuro[3,2-c]chromen-6-one

3-benzyloxy-9-methoxy-benzofuro[3,2-c]chromen-6-one