23779-17-1 Usage
Description
N-(4-Iodophenyl)cyclopropanecarboxamide, a chemical compound with the molecular formula C10H11INO, is a white to off-white solid substance. It is a cyclopropane derivative that features an amide group and a substituted phenyl ring with an iodine atom attached. This unique structure and composition make it a valuable asset in the realms of organic synthesis and medicinal chemistry.
Uses
Used in Organic Synthesis:
N-(4-Iodophenyl)cyclopropanecarboxamide is used as a building block in organic synthesis for its ability to contribute to the formation of various biologically active compounds. Its cyclopropane ring and amide functionality, along with the presence of an iodine atom, provide a versatile platform for the creation of new chemical entities.
Used in Medicinal Chemistry and Drug Development:
In the field of medicinal chemistry, N-(4-Iodophenyl)cyclopropanecarboxamide is utilized as a key intermediate in the development of pharmaceuticals. Its unique structural elements can be leveraged to design and synthesize new drugs with potential therapeutic applications. The iodine atom, in particular, may offer opportunities for further functionalization and modification, enhancing the compound's pharmacological properties.
Used in Pharmaceutical Research:
N-(4-Iodophenyl)cyclopropanecarboxamide serves as a valuable tool in pharmaceutical research, where it can be employed to explore and understand the structure-activity relationships of potential drug candidates. Its presence in a molecule can influence pharmacokinetics, pharmacodynamics, and drug-target interactions, making it an important component in the optimization of lead compounds.
While specific applications in different industries are not detailed in the provided materials, the general uses outlined above highlight the compound's significance in the broader scope of chemical and pharmaceutical innovation.
Check Digit Verification of cas no
The CAS Registry Mumber 23779-17-1 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 2,3,7,7 and 9 respectively; the second part has 2 digits, 1 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 23779-17:
(7*2)+(6*3)+(5*7)+(4*7)+(3*9)+(2*1)+(1*7)=131
131 % 10 = 1
So 23779-17-1 is a valid CAS Registry Number.
InChI:InChI=1/C10H10INO/c11-8-3-5-9(6-4-8)12-10(13)7-1-2-7/h3-7H,1-2H2,(H,12,13)
23779-17-1Relevant articles and documents
Cyclization of N-arylcyclopropanecarboxamides into N-arylpyrrolidin-2-ones under electron ionization and in the condensed phase
Lebedev, A. T.,Mazur, D. M.,Kudelin, A. I.,Fedotov, A. N.,Gloriozov, I. P.,Ustynyuk, Yu. A.,Artaev, V. B.
, p. 2416 - 2422 (2016/10/22)
Rationale: Mass spectrometry is known as an excellent method to predict the behavior of organic compounds in solution. The behavior of organic compounds in the gas phase inside the ion source of a mass spectrometer allows their intrinsic properties to be defined, avoiding the influence of intermolecular interactions, counter ions and solvent effects. Methods: Arylpyrrolidin-2-ones were obtained by condensed-phase synthesis from the corresponding N-arylcyclopropanecarboxamides. Electron ionization (EI) with accurate mass measurements by high-resolution time-of-flight mass-spectrometry and quantum chemical calculations were used to understand the behavior of the molecular radical cations of N-arylcyclopropanecarboxamides and N-arylpyrrolidin-2-ones in the ion source of a mass spectrometer. The geometries of the molecules, transition states, and intermediates were fully optimized using DFT-PBE calculations. Results: Fragmentation schemes, ion structures, and possible mechanisms of primary isomerisation were proposed for isomeric N-arylcyclopropanecarboxamides and N-arylpyrrolidin-2-ones. Based on the fragmentation pattern of the N-arylcyclopropanecarboxamides, isomerisation of the original M+? ions into the M+? ions of the N-arylpyrrolidin-2-ones was shown to be only a minor process. In contrast, this cyclization proceeds easily in the condensed phase in the presence of Br?nsted acids. Conclusions: Based on the experimental data and quantum chemical calculations the principal mechanism of decomposition of the molecular ions of N-arylcyclopropanecarboxamides involves their direct fragmentation without any rearrangements. An alternative mechanism is responsible for the isomerisation of a small portion of the higher energy molecular ions into the corresponding N-arylpyrrolidin-2-one ions. Copyright
