CAS RN: 1217501-32-0
4-Benzyloxy-2-trifluoromethylphenylboronic acid
- Product code: SSC-024426
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1217501-32-0 / [4-phenylmethoxy-2-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1217501-32-0
Multi CAS
No
Molecular Formula
C14H12BF3O3
Molecular Weight
296.050000
Exact Mass
296.083159
SMILES
B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(F)(F)F)(O)O
InChI
InChI=1S/C14H12BF3O3/c16-14(17,18)12-8-11(6-7-13(12)15(19)20)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2
InChIKey
PFRQXVBDZOMJDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.04
TPSA
49.69
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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