urolithin B

Base Information

• Chemical Name: urolithin B
• CAS No.: 1139-83-9
• Molecular Formula: C13H8 O3
• Molecular Weight: 212.205
• Hs Code.: 2914400090
• European Community (EC) Number: 808-493-1
• NSC Number: 94726
• UNII: B1S2YM5F6G
• DSSTox Substance ID: DTXSID00150610
• Nikkaji Number: J13.162H
• Wikipedia: Urolithin_B
• Wikidata: Q18395107
• Metabolomics Workbench ID: 42483
• ChEMBL ID: CHEMBL1526978
• Mol file: 1139-83-9.mol

Synonyms:urolithin B

Chemical Property of urolithin B

Chemical Property:

• Vapor Pressure: 4.34E-08mmHg at 25°C
• Melting Point: 247 °C
• Boiling Point: 432.6°C at 760 mmHg
• PKA: 9.03±0.20(Predicted)
• Flash Point: 196.6°C
• PSA: 50.44000
• Density: 1.395g/cm³
• LogP: 2.65180
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble5mg/mL, clear (warmed)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 212.047344113
• Heavy Atom Count: 16
• Complexity: 289

Purity/Quality:

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

Urolithin B ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O
• Uses: Urolithin B is an intestinal microbial metabolite of ellagitannis and exhibits potent anti-oxidant and pro-oxidant activies depending on the assay system and conditions. Urolithin B can also display estrogenic and/or anti-estrogenic activity.

Technology Process of urolithin B

There total 27 articles about urolithin B 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: 100.0%

3-Methoxy-6H-dibenzopyran-6-one (1143-62-0) → urolithin B (1139-83-9)

Guidance literature:

With boron tribromide; In dichloromethane; at 0 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2013.08.045

Reference yield: 80.1%

2-Iodobenzoic acid (88-67-5) + recorcinol (108-46-3) → urolithin B (1139-83-9)

Guidance literature:

2-Iodobenzoic acid; recorcinol; With sodium hydroxide; In water; for 0.5h; Reflux;

With copper(II) sulfate; In water; for 0.166667h; Reflux;

Reference yield: 76.0%

recorcinol (108-46-3) → urolithin B (1139-83-9)

Guidance literature:

With sodium hydroxide; In water; for 1h; Reflux;

DOI:10.1007/s10895-019-02475-0

upstream raw materials:

3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

recorcinol

2-bromobenzoic-acid

3′H-spiro[cyclohexane-1,1′-isobenzofuran]-2,5-diene-3′,4-dione

Downstream raw materials:

3-Methoxy-6H-dibenzopyran-6-one

3-(1-methyl-2-oxopropoxy)-6H-benzo[c]chromen-6-one

ethyl 2-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]acetate

3-(1-methyl-2-oxo-2-phenylethoxy)-6H-benzo[c]chromen-6-one