2Y89Bqt8CV

Base Information

• Chemical Name: 2Y89Bqt8CV
• CAS No.: 189954-65-2
• Molecular Formula: C18H16BrNO5S
• Molecular Weight: 438.299
• UNII: 2Y89BQT8CV
• Nikkaji Number: J1.203.143B
• Pharos Ligand ID: CAL7L6PKD5A9
• ChEMBL ID: CHEMBL322703
• Mol file: 189954-65-2.mol

Synonyms:2Y89BQT8CV;CHEMBL322703;189954-65-2;L778736;L-778736;2(5H)-Furanone, 3-((5-bromo-2-pyridinyl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-;3-((5-Bromo-2-pyridinyl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone;3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one;UNII-2Y89BQT8CV;SCHEMBL5206640;BDBM50082375;PD163153;3-(5-Bromo-2-pyridyloxy)-4-[4-(methylsulfonyl)phenyl]-5,5-dimethyl-2,5-dihydrofuran-2-one;3-(5-Bromo-pyridin-2-yloxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one

Chemical Property of 2Y89Bqt8CV

Chemical Property:

• Melting Point: 189-194 °C
• Boiling Point: 618.1±55.0 °C(Predicted)
• PKA: 0.46±0.22(Predicted)
• PSA: 90.94000
• Density: 1.517±0.06 g/cm3(Predicted)
• LogP: 4.45390
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 436.99326
• Heavy Atom Count: 26
• Complexity: 689

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(C(=C(C(=O)O1)OC2=NC=C(C=C2)Br)C3=CC=C(C=C3)S(=O)(=O)C)C
• Uses: This product is Informer compound X3 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

Technology Process of 2Y89Bqt8CV

There total 1 articles about 2Y89Bqt8CV 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:

5-bromopyridin-2-ol (13466-38-1) + 2-chloroacetoxy-2-methyl-1-(4-(methylsulfonyl)phenyl)propan-1-one (189956-34-1) → 3-[(5-bromo-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone (189954-65-2)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile;

DOI:10.1016/S0960-894X(99)00560-0

Reference yield: 91.0%

4-fluoroaniline (371-40-4) + 3-[(5-bromo-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone (189954-65-2) → C24H21FN2O5S

Guidance literature:

With Pd(PAd₃)(4-FC₆H₄)Br; triethylamine; In water; toluene; at 80 ℃; for 24h; Inert atmosphere; Glovebox;

DOI:10.1021/jacs.0c09275

Reference yield: 72.0%

potassium trifluoro(3,3,3-trifluoroprop-1-en-2-yl)borate + 3-[(5-bromo-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone (189954-65-2) → C21H18F3NO5S

Guidance literature:

With [(di(1-adamantyl)butylphosphine)-2-(2′-amino-1,1′-biphenyl)]palladium(II) methanesulfonate; caesium carbonate; In tetrahydrofuran; water; at 80 ℃; for 18h;

DOI:10.1039/c7sc05420c

upstream raw materials:

5-bromopyridin-2-ol

2-chloroacetoxy-2-methyl-1-(4-(methylsulfonyl)phenyl)propan-1-one

Downstream raw materials:

4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-3-(5-vinyl-pyridin-2-yloxy)-5H-furan-2-one

Refernces