901744

2-(5-(3-(4-(2-Bromo-5-fluorophenoxy)piperidin-1-yl)isoxazol-5-yl)-2H-tetrazol-2-yl)acetic acid

• Synonym(e): Aryl halide chemistry informer library compound X9
• Empirische Formel (Hill-System): C₁₇H₁₆BrFN₆O₄
• CAS-Nummer: 1030612-90-8
• Molekulargewicht: 467.25
• UNSPSC Code: 12352106
• NACRES: NA.22
• MDL number: MFCD20039622
• eCl@ss: 32150313
• Form: powder or crystals

Eigenschaften

• form: powder or crystals
• availability: available only in USA
• functional group: bromo, carboxylic acid, fluoro
• SMILES string: Fc1cc(c(cc1)Br)OC2CCN(CC2)c3n[o]c(c3)c4n[n](nn4)CC(=O)O
• InChI: 1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
• InChI key: UJEAABFSXKCSGI-UHFFFAOYSA-N

Beschreibung

Application

This product is Informer compound X9 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.

Other Notes

1.Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

2.Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents

Disclaimer

Not Fully Tested.

Sicherheitshinweise

• Piktogramme: GHS02
• Signalwort: Danger
• Gefahrencodes: H242
• Sicherheitshinweise: P210 - P234 - P235 - P240 - P370 + P378 - P403
• Hazard Classifications: Self-react. C
• Lagerklasse: 5.2 - Organic peroxides and self-reacting hazardous materials
• WGK: WGK 3
• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable