CAS RN: 58457-56-0
4-OXO-4-(4-TRIFLUOROMETHYLPHENYL)BUTYRIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251101 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS58457-56-0
- Purity/Analytical Methods: >99.0%
58457-56-0 / 4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
Basic Information
CAS
58457-56-0
Multi CAS
No
Molecular Formula
C11F3H9O3
Molecular Weight
246.180000
Exact Mass
246.050379
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKey
XBTRBFQQDDYMFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.64
TPSA
54.37
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
