((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid

Base Information

• Chemical Name: ((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid
• CAS No.: 852949-30-5
• Molecular Formula: C₂₃H₂₅O₅P
• Molecular Weight: 412.422
• UNII: 6FGG71NJ3Y
• ChEMBL ID: CHEMBL4802139
• Mol file: 852949-30-5.mol

Synonyms:6FGG71NJ3Y;VK0214;VK-0214;UNII-6FGG71NJ3Y;((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid;852949-30-5;(((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenyl)oxy)methyl)phosphonic acid;Phosphonic acid, P-((4-((4-hydroxy-3-(phenylmethyl)phenyl)methyl)-3,5-dimethylphenoxy)methyl)-;SCHEMBL283442;CHEMBL4802139

Chemical Property of ((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 412.14396089
• Heavy Atom Count: 29
• Complexity: 531

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)CC3=CC=CC=C3)C)OCP(=O)(O)O
• Recent ClinicalTrials: A Study to Assess the Pharmacodynamics of VK0214 in Male Subjects With AMN

Technology Process of ((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid

There total 5 articles about ((4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid 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: 44.0%

→ [4-(3'-benzyl-4'-hydroxy-benzyl)-3,5-dimethylphenoxy]methylphosphonic acid (852949-30-5)

Guidance literature:

Reference yield:

C29H37O5P → [4-(3'-benzyl-4'-hydroxy-benzyl)-3,5-dimethylphenoxy]methylphosphonic acid (852949-30-5)

Guidance literature:

With chloro-trimethyl-silane; potassium iodide; In acetonitrile; at 50 ℃;

Reference yield:

3,5-Dimethylphenol (108-68-9,50356-23-5) → [4-(3'-benzyl-4'-hydroxy-benzyl)-3,5-dimethylphenoxy]methylphosphonic acid (852949-30-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: sodium hydroxide / water / 1.5 h / Large scale

1.2: 4 °C / Large scale

2.1: caesium carbonate / dimethyl sulfoxide / 8 h / 50 - 60 °C / Inert atmosphere

3.1: trifluoroacetic acid / dichloromethane / -1 °C

4.1: potassium iodide; chloro-trimethyl-silane / acetonitrile / 50 °C

With chloro-trimethyl-silane; caesium carbonate; trifluoroacetic acid; potassium iodide; sodium hydroxide; In dichloromethane; water; dimethyl sulfoxide; acetonitrile;

upstream raw materials:

3,5-Dimethylphenol

2,6-dimethyl-4-hydroxybenzyl alcohol

C₁₆H₂₇O₅P

Downstream raw materials:

C₃₆H₄₇O₈P

di(pivaloyloxymethyl) [4-(3'-benzyl-4'-hydroxybenzyl)-3,5-dimethylphenoxy]methylphosphonate