![CAS 958457-41-5 {4-[4-(Trifluoromethoxy)phenoxy]phenyl}boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/958457-41-5.gif)
CAS RN: 958457-41-5
{4-[4-(Trifluoromethoxy)phenoxy]phenyl}boronic 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.20260111 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS958457-41-5
- Purity/Analytical Methods: >99.0%
958457-41-5 / [4-[4-(trifluoromethoxy)phenoxy]phenyl]boronic acid
Basic Information
CAS
958457-41-5
Multi CAS
No
Molecular Formula
BC13F3H10O4
Molecular Weight
298.020000
Exact Mass
298.062423
InChI
InChI=1S/C13H10BF3O4/c15-13(16,17)21-12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)14(18)19/h1-8,18-19H
InChIKey
SIWUQLYUFGJITE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.47
TPSA
58.92
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
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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