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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
223440-94-6 / 2,4,6-tris(3,4,5-trifluorophenyl)-1,3,5,2,4,6-trioxatriborinane
Basic Information
CAS
223440-94-6
Multi CAS
No
Molecular Formula
C18H6B3F9O3
Molecular Weight
473.700000
Exact Mass
474.045238
SMILES
B1(OB(OB(O1)C2=CC(=C(C(=C2)F)F)F)C3=CC(=C(C(=C3)F)F)F)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C18H6B3F9O3/c22-10-1-7(2-11(23)16(10)28)19-31-20(8-3-12(24)17(29)13(25)4-8)33-21(32-19)9-5-14(26)18(30)15(27)6-9/h1-6H
InChIKey
SXINGRFBONUWIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
98.37
TPSA
27.69
LogP / Solubility
WLOGP
2.49
MLOGP
2.22
XLogP3
2.49
Consensus LogP
2.4
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
