745815-12-7 Usage
Molecular Structure
The compound is an ester of piperidinecarboxylic acid, which is a heterocyclic organic compound consisting of a six-membered ring containing five carbon atoms and one nitrogen atom. The structure includes a 4-fluorophenylmethyl group and a tert-butyl ester.
Stereochemistry
The compound is a stereoisomer with a 3S configuration. This indicates the specific three-dimensional arrangement of the substituents on the piperidine ring, which is crucial for its potential biological activity and pharmaceutical applications.
Fluorine Content
The presence of a fluorine atom in the 4-fluorophenylmethyl group suggests that the compound may have unique electronic and steric properties compared to its non-fluorinated analogs. Fluorine is known to have a significant impact on the pharmacokinetics and pharmacodynamics of drugs.
Tert-Butyl Ester
The presence of a tert-butyl ester group in the compound suggests that it may be designed to improve the stability, solubility, or bioavailability of the parent piperidinecarboxylic acid. Esterification is a common strategy in drug development to modulate the properties of a compound.
Pharmaceutical Applications
The compound has potential pharmaceutical applications, possibly as a drug candidate or an intermediate in the synthesis of other bioactive molecules. Its specific activity and efficacy would depend on its ability to interact with biological targets, such as receptors, enzymes, or ion channels.
Check Digit Verification of cas no
The CAS Registry Mumber 745815-12-7 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 7,4,5,8,1 and 5 respectively; the second part has 2 digits, 1 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 745815-12:
(8*7)+(7*4)+(6*5)+(5*8)+(4*1)+(3*5)+(2*1)+(1*2)=177
177 % 10 = 7
So 745815-12-7 is a valid CAS Registry Number.
745815-12-7Relevant articles and documents
Efficient preparation of (3S)-3-(4-fluorobenzyl)piperidinium mandelate
Emmett, George C.,Cain, Gary A.,Estrella, Melissa J.,Holler, Edd R.,Piecara, James S.,Blum, Andrew M.,Mical, Alfred J.,Teleha, Christopher A.,Wacker, Dean A.
, p. 92 - 96 (2007/10/03)
Methods for the preparation of (3S)-3-(4-fluorobenzyl)piperidine (2) and its mandelate salt (9) are described. The first generation synthesis started from 3-benzylpiperidone, and required Boc protection of the nitrogen for efficient separation of the enantiomers using chromatography on a chiral stationary phase. Subsequently, a resolution method using (R)-mandelic acid, produced high %ee salt 9 after recrystallization and eliminated the need for Boc protection. The third generation route, starting from pyridine-3- carboxaldehyde, led to a streamlined synthesis of racemate 2 and was optimized for producing multi-hundred gram quantities of the chiral salt.
