![CAS 864754-17-6 1-[1,3]DIOXOLAN-2-YLMETHYL-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-1H-PYRAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864754-17-6.gif)
CAS RN: 864754-17-6
1-[1,3]DIOXOLAN-2-YLMETHYL-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-1H-PYRAZOLE
- Product code: SSC-195560
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 |
864754-17-6 / 1-(1,3-dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
864754-17-6
Multi CAS
Yes
Molecular Formula
BC13H21N2O4
Molecular Weight
280.130000
Exact Mass
280.159437
InChI
InChI=1S/C13H21BN2O4/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)9-11-17-5-6-18-11/h7-8,11H,5-6,9H2,1-4H3
InChIKey
IWEGDQUCWQFKHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
73.64
TPSA
54.74
LogP / Solubility
WLOGP
0.56
MLOGP
0.5
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-4.03
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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![CAS 864754-21-2 3-[4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRAZOL-1-YLMETHYL]-PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864754-21-2.gif)
![CAS 864754-22-3 2-[4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRAZOL-1-YLMETHYL]-PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864754-22-3.gif)
![CAS 864754-37-0 4-[3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-BENZENESULFONYL]-THIOMORPHOLINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864754-37-0.gif)
![CAS 864754-47-2 2-[4-(2-FLUORO-ETHOXY)-PHENYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864754-47-2.gif)
![CAS 864754-48-3 2-[4-(2,2-DIFLUORO-ETHOXY)-PHENYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864754-48-3.gif)