Cas no 1185312-54-2 (3-Fluoro-5-(iso-propoxy-d7)-bromobenzene)
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene Chemical and Physical Properties
Names and Identifiers
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- 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene
- F92395
- 1185312-54-2
- AKOS015944905
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- Inchi: 1S/C9H10BrFO/c1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6H,1-2H3/i1D3,2D3,6D
- InChI Key: CXPGTGGYDNGRCO-NWOXSKRJSA-N
- SMILES: O(C1C=C(F)C=C(Br)C=1)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
Computed Properties
- Exact Mass: 239.03384g/mol
- Monoisotopic Mass: 239.03384g/mol
- Isotope Atom Count: 7
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 141
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 9.2?2
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | F889517-5mg |
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene |
1185312-54-2 | 95% | 5mg |
¥1,098.00 | 2022-01-12 | |
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | F889517-25mg |
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene |
1185312-54-2 | 95% | 25mg |
¥2,362.00 | 2022-01-12 | |
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | F889517-100mg |
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene |
1185312-54-2 | 95% | 100mg |
¥5,988.00 | 2022-01-12 |
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene Related Literature
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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3. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
Additional information on 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene
Introduction to 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene (CAS No. 1185312-54-2)
3-Fluoro-5-(iso-propoxy-d7)-bromobenzene, identified by the Chemical Abstracts Service Number (CAS No.) 1185312-54-2, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and materials science. This compound belongs to the benzene derivatives family, featuring both a fluorine substituent and a bromine atom at specific positions, along with a deuterated isopropoxy group. The unique structural configuration of this molecule makes it a valuable intermediate in the synthesis of various bioactive molecules and advanced materials.
The presence of the fluorine atom at the 3-position and the bromine atom at the 5-position introduces distinct electronic properties to the benzene ring, influencing its reactivity and interaction with biological targets. The isopropoxy-d7 group, where deuterium atoms replace hydrogen in the isopropoxy moiety, is particularly useful in nuclear magnetic resonance (NMR) spectroscopy for elucidating molecular structures and dynamics. This feature enhances the compound's utility in research applications requiring high-resolution structural analysis.
In recent years, 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene has been explored as a key building block in the development of novel pharmaceuticals. The fluorine substituent, known for its ability to modulate metabolic stability and binding affinity, plays a crucial role in drug design. For instance, fluorinated aromatic compounds have been widely studied for their potential in anticancer therapies, where they can enhance target specificity and improve therapeutic efficacy. The bromine atom, on the other hand, serves as a versatile handle for further functionalization via cross-coupling reactions such as Suzuki-Miyaura or Buchwald-Hartwig couplings, enabling the synthesis of more complex molecules.
The isopropoxy-d7 group not only aids in structural elucidation but also contributes to the compound's overall stability, making it a reliable precursor in multi-step synthetic routes. Researchers have leveraged this compound to develop new analogs with enhanced pharmacological properties. For example, derivatives of 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene have been investigated for their potential as kinase inhibitors, where the fluorine and bromine substituents fine-tune interactions with enzyme active sites.
Moreover, advancements in computational chemistry have enabled more precise predictions of the behavior of 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene in various chemical environments. Molecular modeling studies suggest that this compound exhibits favorable solubility parameters and can form stable complexes with biological targets, making it an attractive candidate for drug discovery programs. The deuterated isopropoxy group provides an additional layer of predictability in computational models, facilitating faster screening of potential drug candidates.
The synthesis of 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene involves multi-step organic transformations that highlight its synthetic versatility. Key steps typically include halogenation of a precursor benzene derivative followed by selective fluorination and etherification. The use of deuterated reagents ensures that the final product retains the desired isotopic labeling without introducing impurities that could complicate downstream analyses.
In industrial applications, 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene is utilized in large-scale preparations where its stability and well-defined reactivity make it an ideal intermediate. Process chemists have optimized synthetic routes to maximize yield while minimizing byproduct formation, ensuring cost-effective production for pharmaceutical companies.
The growing interest in fluorinated compounds has also spurred innovation in analytical techniques for characterizing 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene. High-performance liquid chromatography (HPLC), gas chromatography-mass spectrometry (GC-MS), and NMR spectroscopy are routinely employed to confirm purity and structural integrity. These methods are critical for ensuring that the compound meets stringent quality standards before being used in further research or commercial applications.
Future research directions may explore novel derivatives of 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene with tailored properties for specific applications. For instance, modifications to enhance bioavailability or metabolic stability could lead to new therapeutic agents targeting previously untapped biological pathways. Additionally, advancements in green chemistry principles may influence synthetic methodologies, reducing environmental impact while maintaining high yields and purity.
In conclusion, 3-Fluoro-5-(iso-propoxy-d7)-bromobenzene (CAS No. 1185312-54-2) represents a significant advancement in organic synthesis and pharmaceutical development. Its unique structural features make it a versatile intermediate with broad applications across multiple scientific disciplines. As research continues to uncover new possibilities for this compound, its importance in advancing chemical biology and material science is expected to grow even further.
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