Pelubiprofen

Base Information

• Chemical Name: Pelubiprofen
• CAS No.: 69956-77-0
• Molecular Formula: C16H18 O3
• Molecular Weight: 258.317
• UNII: 1619C79FVJ
• ChEMBL ID: CHEMBL69308
• DSSTox Substance ID: DTXSID2048795
• Metabolomics Workbench ID: 153193
• NCI Thesaurus Code: C66333
• Nikkaji Number: J358.298A,J358.299J,J227.578C
• Wikidata: Q27251763
• Mol file: 69956-77-0.mol

Synonyms:2-(4-((2-oxocyclohexylidene)methyl)phenyl)propionic acid;2-OCMPP;CS 670;CS-670;pelubiprofen

Chemical Property of Pelubiprofen

Chemical Property:

• Vapor Pressure: 3.7E-09mmHg at 25°C
• Boiling Point: 457.4°C at 760 mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 244.5°C
• PSA: 54.37000
• Density: 1.199g/cm³
• LogP: 3.40120
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.125594432
• Heavy Atom Count: 19
• Complexity: 376

Purity/Quality:

99% ^*data from raw suppliers

PELUBIPROFEN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=C(C=C1)C=C2CCCCC2=O)C(=O)O
• Isomeric SMILES: CC(C1=CC=C(C=C1)/C=C/2\CCCCC2=O)C(=O)O
• Recent ClinicalTrials: Phase 3 Clinical Trial to Evaluate of the Efficacy and Safety of DW9801 in Patients With Primary Dysmenorrhea

Technology Process of Pelubiprofen

There total 1 articles about Pelubiprofen 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:

4-cyclohexen-1-ylmorpholine (670-80-4) + ethyl 2-(4-formylphenyl)propionate (43153-04-4) → 2-[4-(2-oxo-1-cyclohexyliden methyl)-phenyl]propionic acid (69956-77-0)

Guidance literature:

With hydrogenchloride; potassium carbonate; Yield given. Multistep reaction;

DOI:10.1021/jm00368a019

Reference yield:

(S)-1-phenyl-ethylamine (2627-86-3) + 2-[4-(2-oxo-1-cyclohexyliden methyl)-phenyl]propionic acid (69956-77-0) → (-)-N-<(1S)-1-Phenylethyl>-(2S)-<4-(2-oxocyclohexylidenemethyl)phenyl>propionamide (133883-81-5,133883-82-6) + (-)-N-<(1S)-1-Phenylmethyl>-(2R)-<4-(2-oxocyclohexylidenemethyl)phenyl>propionamide (133883-81-5,133883-82-6)

Guidance literature:

With 2,2'-dipyridyldisulphide; triphenylphosphine; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1248/cpb.39.190

Reference yield:

2-[4-(2-oxo-1-cyclohexyliden methyl)-phenyl]propionic acid (69956-77-0) + 2-amino-2-hydroxymethyl-1,3-propanediol (77-86-1) → pelubiprofen tromethamine

Guidance literature:

In methanol; at 40 ℃; for 1h;

DOI:10.3390/pharmaceutics13050745

upstream raw materials:

4-cyclohexen-1-ylmorpholine

ethyl 2-(4-formylphenyl)propionate

Downstream raw materials:

(-)-N-<(1S)-1-Phenylethyl>-(2S)-<4-(2-oxocyclohexylidenemethyl)phenyl>propionamide

(-)-N-<(1S)-1-Phenylmethyl>-(2R)-<4-(2-oxocyclohexylidenemethyl)phenyl>propionamide

(+)-(2S)-2-<4-(2-Oxocyclohexylidenemethyl)phenyl>propionic acid

(-)-(2R)-2-<4-(2-Oxocyclohexylidenemethyl)phenyl>propionic acid

Refernces