CAS RN: 1704067-02-6
3-(tert-butoxyMethyl)-4-fluorophenylboronic 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.20260315 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704067-02-6
- Purity/Analytical Methods: >99.0%
1704067-02-6 / [4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid
Basic Information
CAS
1704067-02-6
Multi CAS
No
Molecular Formula
C11H16BFO3
Molecular Weight
226.050000
Exact Mass
226.117653
SMILES
B(C1=CC(=C(C=C1)F)COC(C)(C)C)(O)O
InChI
InChI=1S/C11H16BFO3/c1-11(2,3)16-7-8-6-9(12(14)15)4-5-10(8)13/h4-6,14-15H,7H2,1-3H3
InChIKey
FHQNNKDHTRPIPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.77
TPSA
49.69
LogP / Solubility
WLOGP
0.82
MLOGP
0.73
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-3.52
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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