Nelotanserin

Base Information

• Chemical Name: Nelotanserin
• CAS No.: 839713-36-9
• Molecular Formula: C18H15BrF2N4O2
• Molecular Weight: 437.244
• UNII: 4ZA73QEW2P
• ChEMBL ID: CHEMBL598172
• DSSTox Substance ID: DTXSID40232868
• Metabolomics Workbench ID: 153523
• NCI Thesaurus Code: C83996
• Pharos Ligand ID: QJBGR6LYA213
• Wikidata: Q6990276
• Wikipedia: Nelotanserin
• Mol file: 839713-36-9.mol

Synonyms:nelotanserin

Chemical Property of Nelotanserin

Chemical Property:

• Boiling Point: 425.886 °C at 760 mmHg
• PKA: 12.29±0.70(Predicted)
• Flash Point: 211.369 °C
• PSA: 71.67000
• Density: 1.55 g/cm³
• LogP: 4.86700
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 436.03464
• Heavy Atom Count: 27
• Complexity: 518

Purity/Quality:

99% ^*data from raw suppliers

Nelotanserin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC
• Recent ClinicalTrials: Subjective Study to Assess the Efficacy of APD125 in Patients With Sleep Maintenance Insomnia
• Uses: Nelotanserin is a potent selective 5-HT2A inverse agonist, nelotanserin has low nanomolar potency on the 5-HT2A receptor with at least 30- and 5000-fold selectivity compared with 5-HT2C and 5-HT2B receptors.

Technology Process of Nelotanserin

There total 5 articles about Nelotanserin 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: 99.94%

3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine (720702-45-4) + 2,4-diflurophenylisocyanate (59025-55-7) → Nelotanserin (839713-36-9)

Guidance literature:

In acetonitrile; at -5 - 70 ℃; for 11h; Large scale;

Reference yield: 96.9%

3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine (720702-45-4) + 4-methoxy-3-(2-methyl-2H-pyrazol-3-yl)phenylamine (839713-95-0) + 2,4-diflurophenylisocyanate (59025-55-7) → Nelotanserin (839713-36-9) + C18H16F2N4O2

Guidance literature:

In toluene; at 12.9 - 19 ℃; for 4.91667h;

Reference yield: 71.0%

→ Nelotanserin (839713-36-9)

Guidance literature:

upstream raw materials:

3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine

4-methoxy-3-(2-methyl-2H-pyrazol-3-yl)phenylamine

2,4-diflurophenylisocyanate

N-[4-methoxy-3-(2-methyl-2H-pyrazol-3-yl)phenyl]-acetamide

Refernces

• 1、 -. "PROCESSES USEFUL FOR THE PREPARATION OF 1-[3-(4-BROMO-2-METHYL-2H-PYRAZOL-3-YL)-4-METHOXY-PHENYL]-3-(2,4-DIFLUORO-PHENYL)-UREA AND CRYSTALLINE FORMS RELATED THERETO". Page/Page column 75-76. . Retrieved 2010/06/17.
• 2、 -. "PROCESSES FOR PREPARING SUBSTITUTED PHENYLPYRAZOLE UREAS". Page/Page column 36-38. . Retrieved 2008/06/13.