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: 0.25g, 0.1g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
947533-51-9 / [5-(trifluoromethyl)-3-pyridinyl]boronic acid
Basic Information
CAS
947533-51-9
Multi CAS
No
Molecular Formula
BC6F3H5NO2
Molecular Weight
190.920000
Exact Mass
191.036543
InChI
InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H
InChIKey
SFBQNNGMEKUJAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.06
TPSA
53.35
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.19
XLogP3
-0.22
Consensus LogP
-0.21
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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