Isochromophilone VI

Base Information

• Chemical Name: Isochromophilone VI
• CAS No.: 167173-91-3
• Molecular Formula: C₂₃H₂₈ClNO₅
• Molecular Weight: 433.932
• European Community (EC) Number: 803-271-0
• DSSTox Substance ID: DTXSID801347091
• Wikidata: Q76386912
• Metabolomics Workbench ID: 99270
• ChEMBL ID: CHEMBL5072126
• Mol file: 167173-91-3.mol

Synonyms:isochromophilone VI

Chemical Property of Isochromophilone VI

Chemical Property:

• Vapor Pressure: 4.45E-14mmHg at 25°C
• Boiling Point: 543.5°Cat760mmHg
• Flash Point: 282.5°C
• PSA: 85.60000
• Density: 1.24g/cm³
• LogP: 3.20130
• Storage Temp.: ?20°C
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 433.1656007
• Heavy Atom Count: 30
• Complexity: 909

Purity/Quality:

98.5% ^*data from raw suppliers

Isochromophilone VI ≥90% (LC/MS-ELSD) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)OC(=O)C)Cl
• Isomeric SMILES: CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)Cl

Technology Process of Isochromophilone VI

There total 2 articles about Isochromophilone VI 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: 88.0%

ethanolamine (141-43-5) + (+)-Sclerotiorin → isochromophilone VI (167173-91-3)

Guidance literature:

In dichloromethane; at 20 ℃;

DOI:10.3390/md19010012

Reference yield:

ethanolamine (141-43-5) + (+)-sclerotiorin → isochromophilone VI (167173-91-3)

Guidance literature:

In dichloromethane; at 25 ℃; for 24h; Inert atmosphere;

DOI:10.3390/md17050260

upstream raw materials:

ethanolamine