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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
23162-15-4 / tritetradecyl borate
Basic Information
CAS
23162-15-4
Multi CAS
No
Molecular Formula
C42H87BO3
Molecular Weight
651.000000
Exact Mass
650.674827
SMILES
B(OCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChI
InChI=1S/C42H87BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-43(45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKey
WTBVYJWHTHPPKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
1
Rotatable bonds
42
H-bond acceptors
3
Molar refractivity
206.84
TPSA
27.69
LogP / Solubility
WLOGP
15.12
MLOGP
13.36
XLogP3
15.12
Consensus LogP
14.53
Log S (ESOL)
-10.63
Class (ESOL)
Insoluble
Log S (Ali)
-15.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.48
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)
4.05
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
