CAS RN: 775351-57-0
2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- Product code: SSC-187112
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, 0.25g, 5g, 10g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 4
- 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 | -- | 2 In Stock | Beijing | Inquiry |
| 1g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | ≥98% | 1 In Stock | Beijing | Inquiry |
| 5g | -- | 0 Out of Stock | Beijing | Inquiry |
| 5g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | -- | 0 Out of Stock | Beijing | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
775351-57-0 / 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
775351-57-0
Multi CAS
Yes
Molecular Formula
BC13FH15NO2
Molecular Weight
247.070000
Exact Mass
247.117987
InChI
InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h5-7H,1-4H3
InChIKey
RYJOVQGRIOURGT-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
66.83
TPSA
42.25
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.81
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
