CAS RN: 1333083-66-1
5-fluoro-2-(MethoxyMethyl)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.20250714 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1333083-66-1
- Purity/Analytical Methods: >99.0%
1333083-66-1 / [5-fluoro-2-(methoxymethyl)phenyl]boronic acid
Basic Information
CAS
1333083-66-1
Multi CAS
No
Molecular Formula
C8H10BFO3
Molecular Weight
183.970000
Exact Mass
184.070703
SMILES
B(C1=C(C=CC(=C1)F)COC)(O)O
InChI
InChI=1S/C8H10BFO3/c1-13-5-6-2-3-7(10)4-8(6)9(11)12/h2-4,11-12H,5H2,1H3
InChIKey
ZPWWSXGVWWPNHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.94
TPSA
49.69
LogP / Solubility
WLOGP
-0.35
MLOGP
-0.31
XLogP3
-0.35
Consensus LogP
-0.34
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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