Lumacaftor

Base Information

• Chemical Name: Lumacaftor
• CAS No.: 936727-05-8
• Molecular Formula: C₂₄H₁₈F₂N₂O₅
• Molecular Weight: 452.414
• European Community (EC) Number: 811-416-4
• UNII: EGP8L81APK
• ChEMBL ID: CHEMBL2103870
• DSSTox Substance ID: DTXSID30239523
• Metabolomics Workbench ID: 152304
• NCI Thesaurus Code: C170136
• Nikkaji Number: J3.299.847J
• Pharos Ligand ID: D77H12SA6VK3
• RXCUI: 1655922
• Wikidata: Q6703005
• Wikipedia: Lumacaftor
• Mol file: 936727-05-8.mol

Synonyms:lumacaftor;VX 809;VX-809;VX809

Chemical Property of Lumacaftor

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.67
• Boiling Point: 653.013 °C at 760 mmHg
• PKA: 3.95±0.10(Predicted)
• Flash Point: 348.73 °C
• PSA: 97.75000
• Density: 1.517 g/cm³
• LogP: 4.82000
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 452.11837800
• Heavy Atom Count: 33
• Complexity: 776

Purity/Quality:

99%, ^*data from raw suppliers

VX-809 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O
• Recent ClinicalTrials: Bioequivalence and Food Effect Bioavailability Study of Lumacaftor Film-Coated Tablets
• Recent EU Clinical Trials: Mutation-specific therapy for the long QT syndrome
• Uses: VX 809 is used in the stabilization of the CFTR protein used in the treatment of cystic fibrosis.

Technology Process of Lumacaftor

There total 34 articles about Lumacaftor 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: 98.0%

Lumacaftor hydrochloride (1160221-26-0) → Lumacaftor (936727-05-8)

Guidance literature:

With water; at 20 ℃; for 24h; Product distribution / selectivity;

Reference yield: 98.0%

3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid.HCL salt → Lumacaftor (936727-05-8)

Guidance literature:

In water; at 20 ℃; for 24h;

Reference yield:

6-amino-2-chloro-3-methylpyridine (442129-37-5) → Lumacaftor (936727-05-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: pyridine / dichloromethane / 3 h / 20 °C

2.1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 1 h / 20 °C

2.2: 4 h / 85 - 90 °C

2.3: 12 h / 20 °C

3.1: water; ethyl acetate / 5 h / 20 °C

With pyridine; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; dichloromethane; water; ethyl acetate;

upstream raw materials:

Lumacaftor hydrochloride

tert-butyl 3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoate

2-bromo-3-picoline

tert-butyl 3-(3-methylpyridin-2-yl)benzoate

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