Bavisant

Base Information

• Chemical Name: Bavisant
• CAS No.: 929622-08-2
• Molecular Formula: C19H27N3O2
• Molecular Weight: 329.442
• UNII: 9827P7LFVH
• ChEMBL ID: CHEMBL2103862
• DSSTox Substance ID: DTXSID001026045
• Metabolomics Workbench ID: 153313
• NCI Thesaurus Code: C171762
• Pharos Ligand ID: 2RSYCSS9VM56
• Wikidata: Q27272071
• Mol file: 929622-08-2.mol

Synonyms:bavisant;JNJ-31001074

Chemical Property of Bavisant

Chemical Property:

• Boiling Point: 485.2±45.0 °C(Predicted)
• PKA: 7.66±0.70(Predicted)
• PSA: 36.02000
• Density: 1.220±0.06 g/cm3(Predicted)
• LogP: 1.25270
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.21032711
• Heavy Atom Count: 24
• Complexity: 418

Purity/Quality:

97% ^*data from raw suppliers

Bavisant 98+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4
• Recent ClinicalTrials: A Study to Evaluate the Pharmacokinetic Drug Interaction Between Multiple Doses of JNJ-31001074 and a Single Dose of an Oral Contraceptive Containing Ethinyl Estradiol and Levonorgestrel in Women
• Recent EU Clinical Trials: Dose finding phase IIb study of Bavisant to evaluate its safety and efficacy in treatment of excessive daytime sleepiness (EDS) in parkinson’s Disease (PD).

Technology Process of Bavisant

There total 9 articles about Bavisant 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: 95.0%

morpholine (110-91-8,99108-56-2) + 4-(4-cyclopropyl-piperazine-1-carbonyl)-benzaldehyde (929622-21-9) → Bavisant (929622-08-2)

Guidance literature:

morpholine; 4-(4-cyclopropyl-piperazine-1-carbonyl)-benzaldehyde; In 1,2-dichloro-ethane; for 0.0833333h;

In 1,2-dichloro-ethane; at 10 - 20 ℃; for 21h;

With sodium hydroxide; water; more than 3 stages; Product distribution / selectivity;

Reference yield: 38.0%

(4-morpholin-4-ylmethylphenyl)piperazin-1-yl-methanone (929622-20-8) + [(1-Ethoxycyclopropyl)oxy]trimethylsilane (27374-25-0) → Bavisant (929622-08-2)

Guidance literature:

(4-morpholin-4-ylmethylphenyl)piperazin-1-yl-methanone; [(1-Ethoxycyclopropyl)oxy]trimethylsilane; With sodium cyanoborohydride; acetic acid; In methanol; at 60 ℃; for 18h;

With sodium hydroxide; In water; Product distribution / selectivity;

Reference yield:

1-cyclopropylpiperazine dihydrochloride + 4-(4-Morpholinylmethyl)benzoyl chloride (123742-32-5) → Bavisant (929622-08-2)

Guidance literature:

1-cyclopropylpiperazine dihydrochloride; With sodium hydroxide; In water; toluene; at 10 ℃;

4-(4-Morpholinylmethyl)benzoyl chloride; With sodium carbonate; In water; toluene; at 10 ℃; for 2h;

upstream raw materials:

morpholine

4-(4-cyclopropyl-piperazine-1-carbonyl)-benzaldehyde

(4-morpholin-4-ylmethylphenyl)piperazin-1-yl-methanone

[(1-Ethoxycyclopropyl)oxy]trimethylsilane

Downstream raw materials:

Bavisant citrate