CAS RN: 941133-76-2
tert-butyl 2-cyano-2-(5-(trifluoroMethyl)pyridin-2-yl)acetate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS941133-76-2
- Purity/Analytical Methods: >99.0%
941133-76-2 / tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate
Basic Information
CAS
941133-76-2
Multi CAS
No
Molecular Formula
C13F3H13N2O2
Molecular Weight
286.250000
Exact Mass
286.092912
InChI
InChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)9(6-17)10-5-4-8(7-18-10)13(14,15)16/h4-5,7,9H,1-3H3
InChIKey
PPJYSQRSSZPSIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.44
TPSA
62.98
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
2.5
Consensus LogP
2.75
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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