CAS RN: 503309-10-2
2-FLUORO-4-TRIFLUOROMETHOXYBENZENEBORONIC ACID
- Product code: SSC-156791
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
503309-10-2 / [2-fluoro-4-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
503309-10-2
Multi CAS
No
Molecular Formula
BC7F4H5O3
Molecular Weight
223.920000
Exact Mass
224.026787
InChI
InChI=1S/C7H5BF4O3/c9-6-3-4(15-7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H
InChIKey
YQMMVZVQAHYXFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.91
TPSA
49.69
LogP / Solubility
WLOGP
0.4
MLOGP
0.36
XLogP3
0.4
Consensus LogP
0.39
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-3.8
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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- Product Code: SSC-156793
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