CAS RN: 1217500-69-0
5-Hydroxy-2-(trifluoromethoxy)phenylboronic acid
- Product code: SSC-024416
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 | Beijing | Inquiry |
1217500-69-0 / [5-hydroxy-2-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
1217500-69-0
Multi CAS
No
Molecular Formula
C7H6BF3O4
Molecular Weight
221.930000
Exact Mass
222.031123
SMILES
B(C1=C(C=CC(=C1)O)OC(F)(F)F)(O)O
InChI
InChI=1S/C7H6BF3O4/c9-7(10,11)15-6-2-1-4(12)3-5(6)8(13)14/h1-3,12-14H
InChIKey
GRXHOVJTALGZII-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
4
H-bond donors
3
Molar refractivity
44.62
TPSA
69.92
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.02
XLogP3
-0.03
Consensus LogP
-0.03
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-4.09
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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