CAS RN: 1956363-89-5
tert-butyl 2-chloro-5-(trifluoromethyl)pyridin-4-ylcarbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250426 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1956363-89-5
- Purity/Analytical Methods: >99.0%
1956363-89-5 / tert-butyl N-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]carbamate
Basic Information
CAS
1956363-89-5
Multi CAS
No
Molecular Formula
C11H12ClF3N2O2
Molecular Weight
296.670000
Exact Mass
296.053940
SMILES
CC(C)(C)OC(=O)NC1=CC(=NC=C1C(F)(F)F)Cl
InChI
InChI=1S/C11H12ClF3N2O2/c1-10(2,3)19-9(18)17-7-4-8(12)16-5-6(7)11(13,14)15/h4-5H,1-3H3,(H,16,17,18)
InChIKey
VOJQOLWGMPXHIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.11
TPSA
51.22
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
3.3
Consensus LogP
3.67
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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