CAS RN: 850313-91-6
POTASSIUM 3-CARBOXYPHENYLTRIFLUOROBORAT&
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251115 | 1g / 5g / 25g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: starshine_CAS850313-91-6
- Purity/Analytical Methods: >99.0%
850313-91-6 / potassium (3-carboxyphenyl)-trifluoroboranuide
Basic Information
CAS
850313-91-6
Multi CAS
No
Molecular Formula
BC7F3H5KO2
Molecular Weight
228.020000
Exact Mass
227.997176
InChI
InChI=1S/C7H5BF3O2.K/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q-1;+1
InChIKey
LKEMWADDENRLDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.11
TPSA
37.3
LogP / Solubility
WLOGP
-1.56
MLOGP
-1.37
XLogP3
-1.56
Consensus LogP
-1.5
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.09
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.22
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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