CAS RN: 871329-83-8
4-Ethoxy-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-196732
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 | Shenzhen | Inquiry |
871329-83-8 / [4-ethoxy-3-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
871329-83-8
Multi CAS
Yes
Molecular Formula
BC9F3H10O3
Molecular Weight
233.980000
Exact Mass
234.067509
InChI
InChI=1S/C9H10BF3O3/c1-2-16-8-4-3-6(10(14)15)5-7(8)9(11,12)13/h3-5,14-15H,2H2,1H3
InChIKey
SHCPXHBLEGXHIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.44
TPSA
49.69
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.78
Consensus LogP
0.75
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.59
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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