Erbstatin

Base Information

• Chemical Name: Erbstatin
• CAS No.: 100827-28-9
• Molecular Formula: C9H9 N O3
• Molecular Weight: 179.175
• NSC Number: 610187,606641
• UNII: WDH83K6T5P
• DSSTox Substance ID: DTXSID801318622
• Nikkaji Number: J33.915F
• Wikidata: Q27292578
• Metabolomics Workbench ID: 98416
• ChEMBL ID: CHEMBL47986
• Mol file: 100827-28-9.mol

Synonyms:erbstatin

Chemical Property of Erbstatin

Chemical Property:

• Vapor Pressure: 2.48E-11mmHg at 25°C
• Boiling Point: 517.5°Cat760mmHg
• Flash Point: 266.8°C
• PSA: 69.56000
• Density: 1.343g/cm³
• LogP: 1.84130
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

>98% ^*data from raw suppliers

(E)-N-(2-(2,5-DIHYDROXYPHENYL)ETHENYL)FORMAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1O)C=CNC=O)O
• Isomeric SMILES: C1=CC(=C(C=C1O)/C=C/NC=O)O

Technology Process of Erbstatin

There total 30 articles about Erbstatin 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: 84.0%

(E)-N-[2-(2,5-dimethoxyphenyl)ethenyl] formamide (108536-21-6) → erbstatin (100827-28-9)

Guidance literature:

With boron tribromide; In dichloromethane; 1.) -78 deg C, 60 min, 2.) room temp., 90 min;

DOI:10.1055/s-1988-27770

Reference yield: 70.0%

diacetoxyerbstatin (112996-28-8) → erbstatin (100827-28-9)

Guidance literature:

With sodium hydrogencarbonate; In methanol; water;

DOI:10.1016/S0040-4039(00)96084-2

Reference yield: 67.0%

(E and Z)-N-<2-(2,5-dimethoxyphenyl)ethenyl>formamide (113590-20-8) → cis-erbstatin (108536-24-9) + erbstatin (100827-28-9)

Guidance literature:

With boron tribromide; In dichloromethane; 1.) -78 deg C, 1 h, 2.) -78 deg C to room temperature, 1 h, 3.) room temperature, 1.5 h;

upstream raw materials:

(E)-N-[2-(2,5-dimethoxyphenyl)ethenyl] formamide

diacetoxyerbstatin

N-{(Z)-2-[2,5-Bis-(tert-butyl-dimethyl-silanyloxy)-phenyl]-vinyl}-formamide

N-{(E)-2-[2,5-Bis-(tert-butyl-dimethyl-silanyloxy)-phenyl]-vinyl}-formamide