CAS RN: 959997-86-5
2-Bromo-4-(trifluoromethoxy)phenylboronic 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.20250814 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS959997-86-5
- Purity/Analytical Methods: >99.0%
959997-86-5 / [2-bromo-4-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
959997-86-5
Multi CAS
No
Molecular Formula
B2C7H5O3Rf3
Molecular Weight
284.820000
Exact Mass
283.946720
InChI
InChI=1S/C7H5BBrF3O3/c9-6-3-4(15-7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H
InChIKey
WRAOUQSLNOJJFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.65
TPSA
49.69
LogP / Solubility
WLOGP
1.03
MLOGP
0.91
XLogP3
1.03
Consensus LogP
0.99
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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