CAS RN: 214360-46-0
3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE
- Product code: SSC-102770
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 2 In Stock | Beijing | Inquiry |
214360-46-0 / 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
214360-46-0
Multi CAS
No
Molecular Formula
C13H16BNO2
Molecular Weight
229.080000
Exact Mass
229.127409
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C#N
InChI
InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,1-4H3
InChIKey
FIGQEPXOSAFKTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.87
TPSA
42.25
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.8
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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