Lixivaptan

Base Information

• Chemical Name: Lixivaptan
• CAS No.: 168079-32-1
• Molecular Formula: C27H21 Cl F N3 O2
• Molecular Weight: 473.934
• European Community (EC) Number: 605-500-8
• UNII: 8F5X4B082E
• DSSTox Substance ID: DTXSID00168472
• Nikkaji Number: J997.982D
• Wikipedia: Lixivaptan
• Wikidata: Q6659958
• NCI Thesaurus Code: C74429
• Pharos Ligand ID: H3W3GLX4FDK9
• Metabolomics Workbench ID: 149889
• ChEMBL ID: CHEMBL49429
• Mol file: 168079-32-1.mol

Synonyms:5-fluoro-2-methyl-N-(4-(5H-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11H)-ylcarbonyl)-3-chlorophenyl)benzamide;CRTX 080;CRTX-080;CRTX080;lixivaptan;N-4-(3-chloro-4-(5H-pyrrolo(2,1-C)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methylbenzamide;VPA 985;VPA-985;WAY VPA-985;WAY-VPA-985

Chemical Property of Lixivaptan

Chemical Property:

• Vapor Pressure: 1.3E-15mmHg at 25°C
• Melting Point: >114°C (dec.)
• Boiling Point: 626.5°Cat760mmHg
• PKA: 11.86±0.70(Predicted)
• Flash Point: 332.7°C
• PSA: 57.83000
• Density: 1.32g/cm³
• LogP: 6.49900
• Storage Temp.: room temp
• Solubility.: DMSO: soluble20mg/mL, clear
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 473.1306328
• Heavy Atom Count: 34
• Complexity: 753

Purity/Quality:

99%, ^*data from raw suppliers

Lixivaptan ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl
• Recent ClinicalTrials: Roll-over Study to Assess Safety of Lixivaptan in Participants With ADPKD Who Completed Study PA-ADPKD-303
• Recent EU Clinical Trials: A Phase 3 Study of the Efficacy and Safety of Lixivaptan in Participants with Autosomal Dominant Polycystic Kidney Disease Consisting of a 1-year Double-blind, Placebo-controlled, Randomized Phase and a 1-year Open-Label Phase: The ACTION Study.
• Uses: Lixivaptan is a drug used in the treatment and prevention of cardiovascular diseases.

Technology Process of Lixivaptan

There total 11 articles about Lixivaptan 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: 70.0%

5-fluoro-2-methylbenzoyl chloride (21900-39-0) + 10,11-Dihydro-10-(2-chloro-4-aminobenzoyl)-5H-pyrrolo[2,1-c][1,4]benzodiazepine (168079-19-4) → lixivaptan (168079-32-1)

Guidance literature:

10,11-Dihydro-10-(2-chloro-4-aminobenzoyl)-5H-pyrrolo[2,1-c][1,4]benzodiazepine; With triethylamine; In dichloromethane;

5-fluoro-2-methylbenzoyl chloride; In dichloromethane; at 0 ℃; for 5h;

DOI:10.1002/jhet.2176

Reference yield:

10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine (22162-53-4) + 4-[(5-fluoro-2-methylbenzoyl)amino]-2-chlorobenzoyl chloride (168080-80-6) → lixivaptan (168079-32-1)

Guidance literature:

DOI:10.1021/jm980179c

Reference yield:

1-(2-Nitrobenzyl)-2-pyrrolecarboxaldehyde (22162-51-2) → lixivaptan (168079-32-1)

Guidance literature:

Multi-step reaction with 4 steps

1.1: palladium 10% on activated carbon; hydrogen / ethyl acetate / 4 h / 60 °C / 750.08 - 1500.15 Torr

2.1: triethylamine / dichloromethane

2.2: 5 h / 0 °C

3.1: hydrogen; 5%-palladium/activated carbon / N,N-dimethyl-formamide / 6 h / 35 - 40 °C

4.1: triethylamine / dichloromethane

4.2: 5 h / 0 °C

With 5%-palladium/activated carbon; palladium 10% on activated carbon; hydrogen; triethylamine; In dichloromethane; ethyl acetate; N,N-dimethyl-formamide;

DOI:10.1002/jhet.2176

upstream raw materials:

10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine

4-[(5-fluoro-2-methylbenzoyl)amino]-2-chlorobenzoyl chloride

methyl 4-amino-2-chlorobenzoate

5-fluoro-2-methylbenzoyl chloride

Downstream raw materials:

C₂₇H₁₉ClFN₃O₃

C₂₇H₂₁ClFN₃O₃

2-[[10-[2-chloro-4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]carbonyl]-1,1,1-trimethylhydrazinium iodide

10-[2-Chloro-4-(5-fluoro-2-methyl-benzoylamino)-benzoyl]-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid,potassium salt

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