CAS RN: 1214346-14-1
3-Pyridinecarboxylic acid, 2-chloro-6-(trifluoroMethyl)-, ethyl ester
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.20260115 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1214346-14-1
- Purity/Analytical Methods: >99.0%
1214346-14-1 / ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
Basic Information
CAS
1214346-14-1
Multi CAS
No
Molecular Formula
C9H7ClF3NO2
Molecular Weight
253.600000
Exact Mass
253.011741
SMILES
CCOC(=O)C1=C(N=C(C=C1)C(F)(F)F)Cl
InChI
InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)5-3-4-6(9(11,12)13)14-7(5)10/h3-4H,2H2,1H3
InChIKey
LNRKUADXMNKGSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.21
TPSA
39.19
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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