CAS RN: 874459-90-2
4-(2,2,2-TRIFLUOROETHYLAMINOCARBONYL)BENZENEBORONIC ACID
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.20250216 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS874459-90-2
- Purity/Analytical Methods: >99.0%
874459-90-2 / [4-(2,2,2-trifluoroethylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
874459-90-2
Multi CAS
No
Molecular Formula
BC9F3H9NO3
Molecular Weight
246.980000
Exact Mass
247.062758
InChI
InChI=1S/C9H9BF3NO3/c11-9(12,13)5-14-8(15)6-1-3-7(4-2-6)10(16)17/h1-4,16-17H,5H2,(H,14,15)
InChIKey
CYGVESRZZZTBOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
54.66
TPSA
69.56
LogP / Solubility
WLOGP
-0.34
MLOGP
-0.29
XLogP3
-0.34
Consensus LogP
-0.32
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
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)
-4.47
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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