CAS RN: 1452574-71-8
5-Bromo-2-chloro-4-(trifluoromethyl)phenylboronicacid
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.20250104 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1452574-71-8
- Purity/Analytical Methods: >99.0%
1452574-71-8 / [5-bromo-2-chloro-4-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1452574-71-8
Multi CAS
No
Molecular Formula
C7H4BBrClF3O2
Molecular Weight
303.270000
Exact Mass
301.912830
SMILES
B(C1=CC(=C(C=C1Cl)C(F)(F)F)Br)(O)O
InChI
InChI=1S/C7H4BBrClF3O2/c9-5-2-4(8(14)15)6(10)1-3(5)7(11,12)13/h1-2,14-15H
InChIKey
YGFYCJLNBAKVAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.98
TPSA
40.46
LogP / Solubility
WLOGP
1.8
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-3.29
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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