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[ CAS No. 3796-23-4 ] {[proInfo.proName]}

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Chemical Structure| 3796-23-4
Chemical Structure| 3796-23-4
Structure of 3796-23-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3796-23-4 ]

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Product Citations

Product Citations

Jan Petrov?i? ;

Abstract: Piperidine is the most frequently encountered aliphatic heterocycle in medicinal chemistry. Despite its prevalence, there is a constant demand for improvement of ADME (absorption, distribution, metabolism, excretion) properties of piperidine-containing drugs and drug candidates. 2-azabicyclo[2.2.0]hexanes present an exciting class of more rigid and structurally programmable piperidine isosteres. EVA (exit vector analysis) of the most frequently employed piperidine isosteres and 2-azabicyclo[2.2.0]hexanes is presented, and a side-by-side comparison is made. This dissertation describes our endeavors towards the expansion of accessible 2-azabicyclo[2.2.0]hex-5-ene chemical space, our exploration of 2-azabicyclo[2.2.0]hex-5-ene scaffold reactivity in olefin functionalization reactions and installation of synthetically useful handles. The malleability and practicality of 2-azabicyclo[2.2.0]hexane core is demonstrated by preparation of several isosteres of piperidine-containing drugs and lead compounds. A general blueprint for functionalized 2-azabicyclo[2.2.0]hexanes is devised. Special attention is devoted to “pseudoaxial” C5-substituted-2-azabicyclo[2.2.0]hexanes, which could serve as isosteres of piperidines in their thermodynamically unfavorable axial conformations without the need to introduce additional carbon atoms. La piperidina è l’eterociclo alifatico più frequente nella chimica farmaceutica (medicinal chemistry). Nonostante la sua prevalenza, c’è una costante domanda for il miglioramento delle proprietà ADME (assorbimento, distribuzione, metabolismo, escrezione) di farmaci e candidati farmaci contenenti strutture piperidiniche. Gli 2-azabiciclo[2.2.0]esani rappresentano un’interessante classe di isosteri della piperidina più rigidi e programmabili strutturalmente. L’EVA (exit vector analysis, analisi di vettore di uscita) degli isosteri della piperidina più frequentemente utilizzati e di 2-azabiciclo[2.2.0]esani viene mostrata, ed è stata eseguita una comparazione tra loro. Questa tesi descrive i nostri sforzi verso l’espansione di spazio chimico accessibile dei 2-azabiciclo[2.2.0]es-2-eni, la nostra esplorazione della reattività della struttura di tipo 2-azabiciclo[2.2.0]es-2-ene nelle reazioni di funzionalizzazione delle olefine e l’installazione di appigli sinteticamente utili. La malleabilità e praticabilità del nucleo di tipo 2-azabiciclo[2.2.0]es-2-ene è dimostrata dalla preparazione di diversi isosteri di farmaci e composti guida, contenenti strutture piperidiniche. Un progetto generale per la funzionalizzazione di 2-azabiciclo[2.2.0]es-2-eni è stato elaborato. Un’attenzione particolare è stata riservata ai 2-azabiciclo[2.2.0]es-2-eni con sostituenti sul C5 “psuedoassiali”, che possono servire come isosteri di piperidine nella loro conformazione assiale termodinamicamente sfavorevole, senza la necessità di introdurre atomi di carbonio addizionali.

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Product Details of [ 3796-23-4 ]

CAS No. :3796-23-4 MDL No. :MFCD00100032
Formula : C6H4F3N Boiling Point : -
Linear Structure Formula :- InChI Key :JTZSFNHHVULOGJ-UHFFFAOYSA-N
M.W : 147.10 Pubchem ID :77417
Synonyms :

Calculated chemistry of [ 3796-23-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.24
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.874 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 3.47 mg/ml ; 0.0236 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.189 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 3796-23-4 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P210-P233-P240-P301+P310-P303+P361+P353-P305+P351+P338 UN#:1992
Hazard Statements:H226-H300-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3796-23-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3796-23-4 ]

[ 3796-23-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 110-86-1 ]
  • [ 2314-97-8 ]
  • [ 3796-24-5 ]
  • [ 3796-23-4 ]
  • [ 20857-47-0 ]
  • [ 455-00-5 ]
  • [ 368-48-9 ]
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