4-Oxofenretinide

Base Information

• Chemical Name: 4-Oxofenretinide
• CAS No.: 865536-65-8
• Molecular Formula: C₂₆H₃₁NO₃
• Molecular Weight: 405.537
• UNII: HT9VGV5Y5X
• DSSTox Substance ID: DTXSID80460380
• Nikkaji Number: J2.857.896B
• Wikidata: Q72486942
• Mol file: 865536-65-8.mol

Synonyms:4-oxo-4-HPR;4-oxo-fenretinide;4-oxo-N-(4-hydroxyphenyl)retinamide;4-oxofenretinide

Chemical Property of 4-Oxofenretinide

Chemical Property:

• Vapor Pressure: 4.56E-17mmHg at 25°C
• Melting Point: 233-235 C
• Refractive Index: 1.615
• Boiling Point: 641.8 °C at 760 mmHg
• PKA: 9.98±0.26(Predicted)
• Flash Point: 341.9 °C
• PSA: 66.40000
• Density: 1.131 g/cm³
• LogP: 6.11430
• Storage Temp.: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform, Methanol
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 405.23039385
• Heavy Atom Count: 30
• Complexity: 800

Purity/Quality:

99% ^*data from raw suppliers

4-oxo-4-HPR >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C
• Isomeric SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C
• Uses: The active metabolite of Fenretinide (4-HPR) (F250000).

Technology Process of 4-Oxofenretinide

There total 1 articles about 4-Oxofenretinide 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: 28.0%

→ N-(4-hydroxyphenyl)-4-oxoretinarnide (865536-65-8)

Guidance literature:

Reference yield:

N-(4-hydroxyphenyl)-4-oxoretinarnide (865536-65-8) → sodium 2-[[3-[(1E,3E,5E,7E)-9-(4-hydroxyanilino)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ylidene]amino]oxybutyrate

Guidance literature:

Multi-step reaction with 2 steps

1: sodium acetate / ethanol; water / 24 h / 20 °C

2: sodium hydrogencarbonate / water / 20 h

With sodium acetate; sodium hydrogencarbonate; In ethanol; water;

Reference yield:

N-(4-hydroxyphenyl)-4-oxoretinarnide (865536-65-8) → sodium 2-[[3-[(1E,3E,5E,7E)-9-(4-hydroxyanilino)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ylidene]amino]oxyacetate

Guidance literature:

Multi-step reaction with 2 steps

1: sodium acetate / ethanol; water / 24 h / 20 °C

2: sodium hydrogencarbonate / water / 22 h

With sodium acetate; sodium hydrogencarbonate; In ethanol; water;

Refernces