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CAS 375854-77-6 2-(triMethylsilyl)ethyl 4-(trifluoroMethylsulfonyloxy)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 375854-77-6

2-(triMethylsilyl)ethyl 4-(trifluoroMethylsulfonyloxy)-5,6-dihydropyridine-1(2H)-carboxylate

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  • Product code: starshine_CAS375854-77-6
  • Purity/Analytical Methods: >99.0%
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375854-77-6 / 2-trimethylsilylethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 375854-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
375854-77-6
Multi CAS
No
Molecular Formula
C12F3H20NO5SSi
Molecular Weight
375.440000
Exact Mass
375.078355
InChI
InChI=1S/C12H20F3NO5SSi/c1-23(2,3)9-8-20-11(17)16-6-4-10(5-7-16)21-22(18,19)12(13,14)15/h4H,5-9H2,1-3H3
InChIKey
UOCDXNSBOHQLFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
79.83
TPSA
72.91

LogP / Solubility

WLOGP
2.92
MLOGP
2.59
XLogP3
2.92
Consensus LogP
2.81
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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