CAS RN: 874289-18-6
4-(TERT-BUTYLCARBAMOYL)-3-FLUOROBENZENEBORONIC ACID 98
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.20250413 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS874289-18-6
- Purity/Analytical Methods: >99.0%
874289-18-6 / [4-(tert-butylcarbamoyl)-3-fluorophenyl]boronic acid
Basic Information
CAS
874289-18-6
Multi CAS
No
Molecular Formula
BC11FH15NO3
Molecular Weight
239.050000
Exact Mass
239.112902
InChI
InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey
JTJHFZWCZVEKGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.44
TPSA
69.56
LogP / Solubility
WLOGP
0.03
MLOGP
0.03
XLogP3
0.03
Consensus LogP
0.03
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-4.15
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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