79236-94-5

Upstream product

• 120-61-6 1,4-benzenedicarboxylic acid dimethyl ester 

Downstream Products

• 22765-80-6 α,α,α,α-<2H4>p-chloromethylbenzyl chloride 
• 25493-13-4 p-xylene-d₆ 
• 191016-27-0 <α,α,α',α'-2H4>p-xylene 
• 861659-44-1 C₁₆H₁₀⁽²⁾H₄O₃ 
• 861659-43-0 1,4-bis(bromo-dideuteromethyl)-benzene 

Relevant academic research and scientific papers

Secondary alpha isotope effects on deuterium tunneling in triplet o-methylanthrones: Extraordinary sensitivity to barrier width

The rates of deuterium transfer in the photoenolization of triplet 1,4-dimethyl-10H-anthracen-9-one (1) with varying degrees of deuterium label in their methyl groups (1-d3, 1-d2, and 1-d) have been investigated as a function of temperature between 5 and 77 K. Measurable rate constants in the case of 1-d3 and 1-d2 were used to construct Arrhenius plots which illustrate the expected curvature and leveling off of rate constant versus temperature. The difference in tunneling rate constants of 1-d3 and 1-d2 yields a tunneling isotope effect, TIE = 2.4, which is attributed to the secondary alpha isotopic substitution. Density functional theory (DFT, B3LYP/6-31G*) calculations were carried out to obtain structural and energetic information for the H(D) transfer along the triplet state zero-point energy levels. The temperature dependence of the rate constants for each isotopologue was simulated with a model that considers the frequency of the C-D stretching mode and the quantum mechanical permeability determined from calculated energy parameters. The model suggests that a difference in barrier width of only 0.015 A between 1-d3 and 1-d2 leads to the observed 2-fold difference between tunneling rates. Copyright

DEUTERATED COMPOUNDS AS ROCK INHIBITORS

Provided are compounds of Formular (I), or pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising these compounds thereof, and use of these compounds in preparing drugs for inhibiting ROCK.

Side Chain Hydroxylation of Aromatic Compounds by Fungi. Part 4. Influence of the para Substituent on Kinetic Isotope Effects During Benzylic Hydroxylation by Mortierella isabellina

The benzylic hydroxylation of a series of para-substituted toluenes by the fungus Mortierella isabellina has been studied by using CD3, CHD2, and CH2D methyl labelled substrates.Inter- and intramolecular primary and secondary deuterium kinetic isotope effect ratios have been determined: the intermolecular primary effects are maximal with strongly electron-withdrawing para substituents (R = CN and CF3), while the intramolecular primary effects are minimal for R = H but increase in instances where R is electron donating or withdrawing.These results are interpreted in terms of a dependence of the hydroxylation mechanism on the nature of the para substituent.

NMR STUDY OF 3-t-BUTYL-1-(PARACYCLOPHAN-4-YL)-5-PHENYLVERDAZYL

NMR measurements on the title verdazyl 5a and on specifically deuterated derivatives 5b-5f gave clear assignments of the proton hyperfine coupling constants.There is no substantial interaction of the unpaired electron with transannular protons.