CAS RN: 2287228-20-8
(1-Ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-111252
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 |
2287228-20-8 / [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid
Basic Information
CAS
2287228-20-8
Multi CAS
No
Molecular Formula
C6H8BF3N2O2
Molecular Weight
207.950000
Exact Mass
208.063092
SMILES
B(C1=CN(N=C1C(F)(F)F)CC)(O)O
InChI
InChI=1S/C6H8BF3N2O2/c1-2-12-3-4(7(13)14)5(11-12)6(8,9)10/h3,13-14H,2H2,1H3
InChIKey
ONQLQTCDZMHNEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.73
TPSA
58.28
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.35
XLogP3
-0.4
Consensus LogP
-0.38
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very 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)
-4.27
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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![CAS 2287346-31-8 Carbamic acid, N-[(1R)-3-hydroxy-1-(methoxymethyl)propyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2287346-31-8.gif)
