95926-89-9 Usage
Description
2,2-Di(<2H3>methyl)propansaeure, also known as Pivalic-d6 Acid, is a labeled analogue of Pivalic Acid (P520000), a metabolite of oral cephem (β-lactam) antibiotics such as S-1108, containing pivaloyl moieties. It is characterized by the presence of deuterium atoms (<2H3>methyl) in its structure, which makes it a useful compound for various applications in different fields.
Uses
Used in Pharmaceutical Industry:
2,2-Di(<2H3>methyl)propansaeure is used as a labeled analogue in the pharmaceutical industry for the development and study of oral cephem (β-lactam) antibiotics. Its deuterium-labeled structure allows for better understanding of the metabolic pathways and interactions of these antibiotics in the body.
Used in Metabolic Studies:
In the field of metabolic studies, 2,2-Di(<2H3>methyl)propansaeure serves as a valuable tool for investigating the metabolism of pivaloyl-containing compounds. Its deuterium-labeled nature enables researchers to track and analyze the metabolic processes involving pivalic acid and its derivatives more accurately.
Used in Analytical Chemistry:
2,2-Di(<2H3>methyl)propansaeure is utilized as a reference compound in analytical chemistry for the calibration of mass spectrometry instruments and the development of new analytical methods. Its unique isotopic signature allows for improved sensitivity and accuracy in the analysis of complex samples.
Used in Drug Development:
In drug development, 2,2-Di(<2H3>methyl)propansaeure plays a crucial role in the synthesis and evaluation of new drug candidates containing pivaloyl moieties. Its deuterium-labeled structure can provide insights into the stability, bioavailability, and pharmacokinetics of these compounds, ultimately contributing to the development of more effective and safer medications.
Check Digit Verification of cas no
The CAS Registry Mumber 95926-89-9 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 9,5,9,2 and 6 respectively; the second part has 2 digits, 8 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 95926-89:
(7*9)+(6*5)+(5*9)+(4*2)+(3*6)+(2*8)+(1*9)=189
189 % 10 = 9
So 95926-89-9 is a valid CAS Registry Number.
95926-89-9Relevant articles and documents
Secondary deuterium isotope effects on the acidity of carboxylic acids and phenols
Perrin, Charles L.,Dong, Yanmei
, p. 4490 - 4497 (2008/02/04)
Secondary deuterium isotope effects (IEs) on acidities have been accurately measured by an NMR titration method applicable to a mixture of isotopologues. Deuteration definitely decreases the acidity of carboxylic acids and phenols, by up to 0.031 in the ΔpK per D. For aliphatic acids, the IEs decrease as the site of deuteration becomes more distant from the OH, as expected, but a surprising result is that IEs in both phenol and benzoic acid do not decrease as the site of deuteration moves from ortho to meta to para. The experimental data are supported by ab initio computations, which, however, substantially overestimate the IEs. The discrepancy does not seem to be due to solvation. The IEs originate in isotope-sensitive vibrations whose frequencies and zero-point energies are lowered upon deprotonation. In the simplest case, formate, the key vibration can be recognized as the C-H stretch, which is weakened by delocalization of the oxygen lone pairs. For the aromatic acids, delocalization cannot account for the near constancy of IEs from ortho, meta, and para deuteriums, but the observed IEs are consistent with calculated vibrational frequencies and electron densities. Moreover, the ability of the frequency analysis to account for the IEs is evidence against an inductive origin.
