CAS RN: 677777-57-0
4-Bromo-2-fluoro-5-methylphenylboronic 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.20250817 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS677777-57-0
- Purity/Analytical Methods: >99.0%
677777-57-0 / (4-bromo-2-fluoro-5-methylphenyl)boronic acid
Basic Information
CAS
677777-57-0
Multi CAS
No
Molecular Formula
B2C7H7O2Rf
Molecular Weight
232.840000
Exact Mass
231.970650
InChI
InChI=1S/C7H7BBrFO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3,11-12H,1H3
InChIKey
IZFBYUHHOMKXAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.66
TPSA
40.46
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.58
Consensus LogP
0.56
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.73
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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