![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp "5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure")
5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine
CAS Number:
1227210-33-4
Molecular Formula:
C7H12N4
Kinetics of the C–C bond beta scission reactions in alkyl radicals
Literature Information
Publication Date
2011-07-22
DOI
10.1039/C1CP21229J
Impact Factor
3.676
Authors
Artur Ratkiewicz
View Original
Abstract
High pressure limits of thermal rate constants of four C–C bond beta scission reactions of propyl, 1-butyl, 2-butyl and isobutyl radicals were calculated using the canonical variational transition state theory (CVT) with a multi-dimensional small-curvature tunneling (SCT) correction over the temperature range of 300–3000 K. The CCSD(T)/cc-pVDZ//BH&HLYP/cc-pVDZ method was used to provide necessary potential energy surface information. Rate constants for these reactions were used to extrapolate rate constants for reactions in larger alkyls where experimental data are available using the Reaction Class Transition State Theory (RC-TST). Excellent agreement with experimental data confirms the validity of the RC-TST methodology and the accuracy of the calculated kinetic data in this study.
Related Literature
Metal oxide nanomaterial-based sensors for monitoring environmental NO2 and its impact on the plant ecosystem: a review
Shrestha Tyagi, Manika Chaudhary, Anit K. Ambedkar, Kavita Sharma, Yogendra K. Gautam, Beer Pal Singh
2021-12-11
Critical Review
DOI: 10.1039/D1SD00034A
Antibacterial activity of a dual peptide targeting the Escherichia coli sliding clamp and the ribosome
Christophe André, Florian Veillard, Philippe Wolff, Anne-Marie Lobstein, Guillaume Compain, Clément Monsarrat, Jean-Marc Reichhart, Camille Noûs, Dominique Y. Burnouf, Gilles Guichard, Jérôme E. Wagner
2020-07-16
Paper
DOI: 10.1039/D0CB00060D
Peptide directed phthalocyanine–gold nanoparticles for selective photodynamic therapy of EGFR overexpressing cancers
Zoë Rachael Goddard, Andrew Michael Beekman, Marco M. D. Cominetti, Maria A. O'Connell, Isabelle Chambrier, Michael J. Cook, María J. Marín, David A. Russell, Mark Searcey
2020-11-19
Research Article
DOI: 10.1039/D0MD00284D
Allocolchicinoids bearing a Michael acceptor fragment for possible irreversible binding of tubulin
Ekaterina S. Sazanova, Iuliia A. Gracheva, Diane Allegro, Pascale Barbier, Elena V. Svirshchevskaya, Alexey Yu Fedorov
2020-06-04
Research Article
DOI: 10.1039/D0MD00060D
4-Amino-1,8-naphthalimide–ferrocene conjugates as potential multi-targeted anticancer and fluorescent cellular imaging agents
Alex D. Johnson, Joseph A. Buhagiar, David C. Magri
2021-10-21
Research Article
DOI: 10.1039/D1MD00246E
4-Nitrophenyl activated esters are superior synthons for indirect radiofluorination of biomolecules
Peter D. Roselt
2020-07-07
Research Article
DOI: 10.1039/D0MD00140F
Small molecule-mediated induction of endoplasmic reticulum stress in cancer cells
Virender Kumar Sharma, Ankur Biswas, Mayurika Lahiri, Sudipta Basu
2021-07-15
Research Article
DOI: 10.1039/D1MD00095K
A structure–kinetic relationship study using matched molecular pair analysis
Doris A. Schuetz, Lars Richter, Riccardo Martini, Gerhard F. Ecker
2020-09-21
Research Article
DOI: 10.1039/D0MD00178C
Exploring the chemical space of 1,2,3-triazolyl triclosan analogs for discovery of new antileishmanial chemotherapeutic agents
Julia Fernández de Luco, Alejandro I. Recio-Balsells, Diego G. Ghiano, Ana Bortolotti, Juán Manuel Belardinelli, Nina Liu, Pascal Hoffmann, Christian Lherbet, Peter J. Tonge, Babu Tekwani
2020-11-05
Research Article
DOI: 10.1039/D0MD00291G
Elevated serum antibody responses to synthetic mycobacterial lipid antigens among UK farmers: an indication of exposure to environmental mycobacteria?
Alison Jones, Carys A. Davies, Samuel Fitch, Juma'a R. Al Dulayymi, James Gibbons, A. Prysor Williams, Mark S. Baird
2020-11-26
Research Article
DOI: 10.1039/D0MD00325E
You might also like
Compound Q&A
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
2007919-81-32-Methyl-2-propanyl ...
Compound Q&A
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
321-14-25-Chloro-2-hydroxybe...
Compound Q&A
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
1717-00-61,1-Dichloro-1-fluor...
Compound Q&A
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
1363381-01-44-Amino-5-bromo-2-py...
Compound Q&A
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
688363-73-78-bromo-2,2-dimethyl...
Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
Recommended Compounds
![Pyrazolo[1,5-a]pyridine-3-carbothioamide structure](https://static.chemtradehub.com/structs/885/885275-44-5-aae0.webp "Pyrazolo[1,5-a]pyridine-3-carbothioamide structure")
![4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/869/869335-75-1-a9d0.webp "4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure")
4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number:
869335-75-1
Molecular Formula:
C8H4ClF3N2
Recommended Suppliers
Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.