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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
5337-41-7 / trioctadecyl borate
Basic Information
CAS
5337-41-7
Multi CAS
No
Molecular Formula
BC54H111O3
Molecular Weight
819.300000
Exact Mass
818.862628
InChI
InChI=1S/C54H111BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKey
GZKLCETYSGSMRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Fraction Csp3
1
Rotatable bonds
54
H-bond acceptors
3
Molar refractivity
262.25
TPSA
27.69
LogP / Solubility
WLOGP
19.81
MLOGP
17.5
XLogP3
19.81
Consensus LogP
19.04
Log S (ESOL)
-13.83
Class (ESOL)
Insoluble
Log S (Ali)
-20.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.34
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
