batatasin III

Base Information

• Chemical Name: batatasin III
• CAS No.: 56684-87-8
• Molecular Formula: C16H18O3
• Molecular Weight: 244.29
• DSSTox Substance ID: DTXSID00904195
• Nikkaji Number: J15.193I
• Wikidata: Q82873435
• Metabolomics Workbench ID: 44483
• ChEMBL ID: CHEMBL450788

Synonyms:batatasin III;56684-87-8;3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol;3,3'-dihydroxy-5-methoxybibenzyl;1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane;BatatasinIII;Batatasin III (4);Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-;CHEMBL450788;SCHEMBL11505373;DTXSID00904195;CHEBI:174263;BDBM246487;EX-A6688;MS-23458;HY-122965;CS-0090764;FT-0775745;D85191;3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9CI

Chemical Property of batatasin III

Chemical Property:

• Vapor Pressure: 3.54E-07mmHg at 25°C
• Melting Point: 98 °C
• Boiling Point: 406.1°Cat760mmHg
• PKA: 9.63±0.10(Predicted)
• Flash Point: 199.4°C
• PSA: 38.69000
• Density: 1.126g/cm³
• LogP: 3.19460
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 244.109944368
• Heavy Atom Count: 18
• Complexity: 244

Purity/Quality:

99%, ^*data from raw suppliers

BatatasinIII ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
• Uses: Batatasin III is an inhibitor isolated from Dioscorea batatas and is also a new dormancy-inducing substance of yam bulbils.

Technology Process of batatasin III

There total 6 articles about batatasin III 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:

C22H20O3 → batatasin-III (56684-87-8)

Guidance literature:

C₂₂H₂₀O₃; With iodine; In cyclohexane; for 8h; UV-irradiation;

With palladium on activated charcoal; hydrogen; In methanol; at 20 ℃; for 12h;

DOI:10.1039/c5ra15328j

Reference yield:

3'-hydroxy-5-methoxybibenzyl-3-yl β-D-glucopyranoside → batatasin-III (56684-87-8)

Guidance literature:

In methanol; water; at 37 ℃; for 5h; β-glucosidase presence;

DOI:10.1016/S0031-9422(96)00758-3

Reference yield:

1-(benzyloxy)-3-(bromomethyl)-5-methoxybenzene (58026-13-4) → batatasin-III (56684-87-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: tetrabutylammomium bromide / 4 h / 125 °C

2.1: sodium hydride / tetrahydrofuran / 3 h / 20 °C

3.1: iodine / cyclohexane / 8 h / UV-irradiation

3.2: 12 h / 20 °C

With tetrabutylammomium bromide; iodine; sodium hydride; In tetrahydrofuran; cyclohexane; 2.1: |Wittig Olefination;

DOI:10.1039/c5ra15328j

upstream raw materials:

3-Benzyloxybenzaldehyde

1-(benzyloxy)-3-(bromomethyl)-5-methoxybenzene

(3-(benzyloxy)-5-methoxyphenyl)methanol

Downstream raw materials:

1,3-dimethoxy-5-(3-methoxyphenethyl)benzene

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