3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide

Base Information

• Chemical Name: 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide
• CAS No.: 874101-00-5
• Molecular Formula: C₂₀H₁₉F₃IN₃O₅
• Molecular Weight: 565.288
• Hs Code.: 2934999090
• UNII: I3733P75ML
• ChEMBL ID: CHEMBL1614766
• DSSTox Substance ID: DTXSID801026099
• Metabolomics Workbench ID: 153821
• NCI Thesaurus Code: C82696
• Nikkaji Number: J2.801.359K
• Pharos Ligand ID: ADWRRQCMS7P7
• Wikidata: Q27280303
• Mol file: 874101-00-5.mol

Synonyms:CH 4987655;CH-4987655;CH4987655;RO4987655

Chemical Property of 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide

Chemical Property:

• PKA: 14.19±0.10(Predicted)
• PSA: 103.62000
• Density: 1.740±0.06 g/cm3(Predicted)
• LogP: 3.74550
• Solubility.: insoluble in H2O; insoluble in EtOH; ≥56.6 mg/mL in DMSO
• XLogP3: 3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 565.03215
• Heavy Atom Count: 32
• Complexity: 652

Purity/Quality:

97% ^*data from raw suppliers

RO4987655 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO
• Recent ClinicalTrials: A Dose-Escalating Study of RO4987655 in Patients With Advanced Solid Tumors

Technology Process of 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide

There total 16 articles about 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 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: 91.0%

(E)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-hydroxyethoxy)-5-[(3-methylcarbamoylpropoxyimino)methyl]benzamide (848852-15-3) → CH4987655 (874101-00-5)

Guidance literature:

With dichloro-acetic acid; borane pyridine; In dichloromethane; 1,2-dichloro-ethane; at 20 - 60 ℃; for 23h;

Reference yield: 65.0%

(E)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-hydroxyethoxy)-5-[(3-methylcarbamoylpropoxyimino)methyl]benzamide (848852-15-3) → CH4987655 (874101-00-5) + 3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-N-(2-hydroxy-ethoxy)-5-[(3-methylcarbamoyl-propoxyamino)-methyl]-benzamide

Guidance literature:

With dichloro-acetic acid; borane pyridine; In dichloromethane; at 20 - 25 ℃; for 14h;

Reference yield: 44.0%

sodium (3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-5-[(3-oxo-[1,2]oxazinan-2-yl)methyl]benzoyl)(2-hydroxyethoxy)amide → CH4987655 (874101-00-5)

Guidance literature:

With hydrogenchloride; sodium chloride; In water; ethyl acetate; at 20 ℃; for 1.35h;

upstream raw materials:

(E)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-hydroxyethoxy)-5-[(3-methylcarbamoylpropoxyimino)methyl]benzamide

2,3,4-trifluoro-5-vinylbenzoic acid

3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-5-vinylbenzoic acid

3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-5-formyl-N-(2-hydroxyethoxy)benzamide