![CAS 172527-71-8 Diethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]malonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3957884.gif)
CAS RN: 172527-71-8
Diethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]malonate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250911 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 15 business days | Inquiry |
- Product code: starshine_CAS172527-71-8
- Purity/Analytical Methods: >99.0%
172527-71-8 / diethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
Basic Information
CAS
172527-71-8
Multi CAS
No
Molecular Formula
C13H13ClF3NO4
Molecular Weight
339.690000
Exact Mass
339.048520
SMILES
CCOC(=O)C(C1=C(C=C(C=N1)C(F)(F)F)Cl)C(=O)OCC
InChI
InChI=1S/C13H13ClF3NO4/c1-3-21-11(19)9(12(20)22-4-2)10-8(14)5-7(6-18-10)13(15,16)17/h5-6,9H,3-4H2,1-2H3
InChIKey
VRPNAVYQHJYROG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
70.26
TPSA
65.49
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
3
Consensus LogP
2.86
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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