Cas no 928653-78-5 (tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate)
tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrolo[2,3-b]pyridine-1-carboxylicacid, 5-fluoro-3-iodo-, 1,1-dimethylethyl ester
- 5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester
- tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate
- CS-0055967
- DTXSID00640122
- tert-Butyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
- 5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester, AldrichCPR
- MFCD08741532
- 928653-78-5
- tert-Butyl5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
- 5-FLUORO-3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER
- AT22672
- SCHEMBL20689259
- 1-BOC-5-FLUORO-3-IODO-1H-PYRROLO[2,3-B]PYRIDINE
- tert-butyl 5-fluoro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate
- 1,1-Dimethylethyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
- AKOS015838293
- FT-0678329
- AB48813
- DB-029611
- HS-6908
-
- MDL: MFCD08741532
- Inchi: 1S/C12H12FIN2O2/c1-12(2,3)18-11(17)16-6-9(14)8-4-7(13)5-15-10(8)16/h4-6H,1-3H3
- InChI Key: BAJKQOOMRKMSPR-UHFFFAOYSA-N
- SMILES: IC1=CN(C(=O)OC(C)(C)C)C2C1=CC(=CN=2)F
Computed Properties
- Exact Mass: 361.99300
- Monoisotopic Mass: 361.993
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 335
- 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
- Topological Polar Surface Area: 44.1A^2
- XLogP3: 3.3
Experimental Properties
- Density: 1.71
- Boiling Point: 400.5°Cat760mmHg
- Flash Point: 196°C
- Refractive Index: 1.622
- PSA: 44.12000
- LogP: 3.56320
tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate Customs Data
- HS CODE:2933990090
- Customs Data:
China Customs Code:
2933990090Overview:
2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%
Declaration elements:
Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date
Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Chemenu | CM333338-100mg |
tert-Butyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate |
928653-78-5 | 95%+ | 100mg |
$728 | 2021-08-18 | |
| Chemenu | CM333338-250mg |
tert-Butyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate |
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| Chemenu | CM333338-1g |
tert-Butyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate |
928653-78-5 | 95%+ | 1g |
$2021 | 2021-08-18 | |
| TRC | F598858-25mg |
5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester |
928653-78-5 | 25mg |
$190.00 | 2023-05-18 | ||
| TRC | F598858-50mg |
5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester |
928653-78-5 | 50mg |
$305.00 | 2023-05-18 | ||
| TRC | F598858-100mg |
5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester |
928653-78-5 | 100mg |
$471.00 | 2023-05-18 | ||
| TRC | F598858-250mg |
5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester |
928653-78-5 | 250mg |
$821.00 | 2023-05-18 | ||
| Matrix Scientific | 026215-100mg |
5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester |
928653-78-5 | 100mg |
$237.00 | 2023-09-09 | ||
| XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd. | ADE000915-1G |
5-Fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester |
928653-78-5 | Aldrich | 1G |
¥8753.36 | 2022-02-24 | |
| Chemenu | CM333338-1g |
tert-Butyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate |
928653-78-5 | 95%+ | 1g |
$*** | 2023-05-29 |
tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
Additional information on tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate
Comprehensive Overview of tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate (CAS No. 928653-78-5)
The compound tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate (CAS No. 928653-78-5) is a highly specialized heterocyclic molecule that has garnered significant attention in pharmaceutical and agrochemical research. Its unique structural features, including the pyrrolo[2,3-b]pyridine core, fluoro substitution, and iodo functional group, make it a versatile intermediate for the synthesis of bioactive compounds. Researchers are particularly interested in its potential applications in drug discovery, especially in the development of kinase inhibitors and antiviral agents.
In recent years, the demand for fluorinated pyrrolopyridines has surged due to their enhanced metabolic stability and binding affinity in medicinal chemistry. The presence of the tert-butyl carboxylate moiety in this compound further improves its solubility and handling properties, making it a preferred choice for laboratory-scale reactions. A common query among scientists is how this compound compares to other halogenated pyrrolopyridine derivatives in terms of reactivity and synthetic utility. Studies suggest that the 5-fluoro-3-iodo substitution pattern offers a balance between electronic effects and steric hindrance, facilitating selective cross-coupling reactions.
From an industrial perspective, CAS 928653-78-5 is often discussed in the context of scalable synthesis and cost-effective production methods. Innovations in catalytic iodination and fluorination techniques have streamlined its manufacturing process, addressing concerns about yield and purity. Environmental sustainability is another hot topic, with researchers exploring greener solvents and catalysts for its preparation. The compound’s role in high-throughput screening libraries also aligns with the growing trend of fragment-based drug design, where small molecular fragments are used to build larger, more complex therapeutics.
Analytical characterization of tert-butyl 5-fluoro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylate typically involves advanced techniques such as NMR spectroscopy, mass spectrometry, and X-ray crystallography. These methods confirm the regioisomeric purity and stability of the compound, which are critical for reproducibility in research. FAQs in online forums often revolve around storage conditions—recommendations include keeping the compound in a cool, dry environment under inert atmosphere to prevent degradation of the iodo group.
Looking ahead, the compound’s potential extends beyond pharmaceuticals. Its electron-deficient pyrrolopyridine scaffold is being investigated in materials science, particularly in the design of organic semiconductors and light-emitting diodes (OLEDs). This interdisciplinary appeal underscores the importance of CAS 928653-78-5 as a building block in both life sciences and advanced technology. As synthetic methodologies evolve, this compound is poised to play a pivotal role in addressing unmet challenges in precision medicine and sustainable chemistry.
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