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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
914454-08-3 / trisodium;2-dioxidoboranylbenzoate
Basic Information
CAS
914454-08-3
Multi CAS
Yes
Molecular Formula
C7H4BNA3O4
Molecular Weight
231.890000
Exact Mass
231.989572
InChI
InChI=1S/C7H7BO4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4,11-12H,(H,9,10);/q;+1/p-1
InChIKey
SPMRNQMJDFHGCO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
36.16
TPSA
86.25
LogP / Solubility
WLOGP
-12.52
MLOGP
-11.02
XLogP3
-12.52
Consensus LogP
-12.02
Log S (ESOL)
6.45
Class (ESOL)
Highly soluble
Log S (Ali)
7.58
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.99
Class (SILICOS-IT)
Highly 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)
-13.03
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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