![CAS 479411-96-6 3-Bromo-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/479411-96-6.gif)
CAS RN: 479411-96-6
3-Bromo-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-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.20260321 | 100mg / 250mg / 1g / 5g | Out of stock | 3-5 business days | Inquiry |
- Product code: SSC-154926
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 |
479411-96-6 / 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
479411-96-6
Multi CAS
Yes
Molecular Formula
B2C13H15O2Rn
Molecular Weight
307.980000
Exact Mass
307.037920
InChI
InChI=1S/C13H15BBrNO2/c1-12(2)13(3,4)18-14(17-12)10-5-9(8-16)6-11(15)7-10/h5-7H,1-4H3
InChIKey
RXYJIHWLAKWJTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
74.57
TPSA
42.25
LogP / Solubility
WLOGP
2.62
MLOGP
2.32
XLogP3
2.62
Consensus LogP
2.52
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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