901744

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

• 동의어(들): Aryl halide chemistry informer library compound X9
• 실험식(Hill 표기법): C₁₇H₁₆BrFN₆O₄
• CAS Number: 1030612-90-8
• Molecular Weight: 467.25
• MDL number: MFCD20039622
• UNSPSC 코드: 12352106
• NACRES: NA.22

속성

• 양식: powder or crystals
• 재고 정보: available only in USA
• 작용기: 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

설명

애플리케이션

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.

주의사항

Not Fully Tested.

기타 정보

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

안전성 정보

• 픽토그램: GHS02
• 신호어: Danger
• 유해 및 위험 성명서: H242
• 예방조치 성명서: P210 - P234 - P235 - P240 - P370 + P378 - P403
• Hazard Classifications: Self-react. C
• Storage Class Code: 5.2 - Organic peroxides and self-reacting hazardous materials
• WGK: WGK 3
• Flash Point (°F): Not applicable
• Flash Point (°C): Not applicable