Moxilubant

Base Information

• Chemical Name: Moxilubant
• CAS No.: 146978-48-5
• Molecular Formula: C26H37 N3 O4
• Molecular Weight: 455.59
• UNII: 2F3QKD3W17
• DSSTox Substance ID: DTXSID90163552
• Nikkaji Number: J863.935C
• Wikidata: Q27254649
• NCI Thesaurus Code: C166570
• Pharos Ligand ID: YV6WBWG5W9DN
• ChEMBL ID: CHEMBL89326
• Mol file: 146978-48-5.mol

Synonyms:MOXILUBANT;Moxilubant [INN];146978-48-5;UNII-2F3QKD3W17;2F3QKD3W17;CHEMBL89326;CGS-250190;4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;SCHEMBL6439215;DTXSID90163552;BDBM50052021;PDSP1_001238;PDSP2_001222;L001488;Q27254649;N,N-Diisopropyl-3-methoxy-4-[5-(4-amidinophenoxy)pentyloxy]benzamide;4-((5-(P-AMIDINOPHENOXY)PENTYL)OXY)-N,N-DIISOPROPYL-3-METHOXYBENZAMIDE;4-[5-(4-Carbamimidoyl-phenoxy)-pentyloxy]-N,N-diisopropyl-3-methoxy-benzamide;146957-32-6

Chemical Property of Moxilubant

Chemical Property:

• Boiling Point: 625.5±65.0 °C(Predicted)
• PKA: 12.50±0.50(Predicted)
• PSA: 97.87000
• Density: 1.10±0.1 g/cm3(Predicted)
• LogP: 5.66640
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 455.27840667
• Heavy Atom Count: 33
• Complexity: 582

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N(C(C)C)C(=O)C1=CC(=C(C=C1)OCCCCCOC2=CC=C(C=C2)C(=N)N)OC
• Uses: Antirheumatic; anti-inflammatory (nonsteroidal); antipsoriatic.

Technology Process of Moxilubant

There total 2 articles about Moxilubant 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:

1 ,5-pentanediol (111-29-5) + p-hydroxybenzamidine (15535-98-5) + 4-hydroxy-3-methoxy-benzoic acid allyl ester (99865-83-5) + diisopropylamine (108-18-9) → 4-{5-[2-Methoxy-4-(pyrrolidine-1-carbonyl)-phenoxy]-pentyloxy}-benzamidine + moxilubant (146978-48-5)

Guidance literature:

Yield given. Multistep reaction. Yields of byproduct given;

DOI:10.1016/S0040-4039(97)01013-7

Reference yield:

→ moxilubant (146978-48-5)

Guidance literature:

Reference yield:

Phenyl acetate (122-79-2,34474-31-2) + moxilubant (146978-48-5) → 4-[5-[4-(acetyliminoaminomethyl)phenoxy]pentyloxy]-3-methoxy-N,N-bis(1-methylethyl)benzamide (146978-40-7)

Guidance literature:

In dichloromethane;

upstream raw materials:

1 ,5-pentanediol

p-hydroxybenzamidine

4-hydroxy-3-methoxy-benzoic acid allyl ester

diisopropylamine

Downstream raw materials:

4-[5-[4-(acetyliminoaminomethyl)phenoxy]pentyloxy]-3-methoxy-N,N-bis(1-methylethyl)benzamide