![CAS 852227-94-2 1-[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]-1H-PYRAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/852227-94-2.gif)
CAS RN: 852227-94-2
1-[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]-1H-PYRAZOLE
- Product code: SSC-193488
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 | Hong Kong | Inquiry |
852227-94-2 / 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
Basic Information
CAS
852227-94-2
Multi CAS
No
Molecular Formula
BC15H19N2O2
Molecular Weight
270.140000
Exact Mass
270.153958
InChI
InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-5-8-13(11-12)18-10-6-9-17-18/h5-11H,1-4H3
InChIKey
GVSCNAOZDQCWJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
79.28
TPSA
36.28
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
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
1.5
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