![CAS 2246644-38-0 3-[2-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenoxymethyl]-benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2246644-38-0.gif)
CAS RN: 2246644-38-0
3-[2-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenoxymethyl]-benzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260526 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-109749
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 |
2246644-38-0 / 3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
Basic Information
CAS
2246644-38-0
Multi CAS
No
Molecular Formula
C20H22BNO3
Molecular Weight
335.200000
Exact Mass
335.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2OCC3=CC(=CC=C3)C#N
InChI
InChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-10-5-6-11-18(17)23-14-16-9-7-8-15(12-16)13-22/h5-12H,14H2,1-4H3
InChIKey
DWDIIDJPLHLGKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
97.65
TPSA
51.48
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
3.44
Consensus LogP
3.31
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
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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