CAS RN: 779331-47-4
2-Benzyloxy-5-fluorophenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-187493
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
779331-47-4 / (5-fluoro-2-phenylmethoxyphenyl)boronic acid
Basic Information
CAS
779331-47-4
Multi CAS
Yes
Molecular Formula
BC13FH12O3
Molecular Weight
246.040000
Exact Mass
246.086353
InChI
InChI=1S/C13H12BFO3/c15-11-6-7-13(12(8-11)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
InChIKey
ULIJNMCAPASXHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67
TPSA
49.69
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
1.08
Consensus LogP
1.04
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.45
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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