![CAS 796857-60-8 [3-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/796857-60-8.gif)
CAS RN: 796857-60-8
[3-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC 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.20250919 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS796857-60-8
- Purity/Analytical Methods: >99.0%
796857-60-8 / [3-amino-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
796857-60-8
Multi CAS
No
Molecular Formula
BC7F3H7NO2
Molecular Weight
204.940000
Exact Mass
205.052193
InChI
InChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-5(8(13)14)3-6(12)2-4/h1-3,13-14H,12H2
InChIKey
SUGWONCXKGBIHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.68
TPSA
66.48
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.03
XLogP3
-0.03
Consensus LogP
-0.03
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.99
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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