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 | Hong Kong | Inquiry |
32458-20-1 / barium(2+);2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;trihydrate
Basic Information
CAS
32458-20-1
Multi CAS
Yes
Molecular Formula
C6H6BACL2O7
Molecular Weight
398.340000
Exact Mass
397.854305
InChI
InChI=1S/C6H2Cl2O4.Ba.3H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;;;;/h9,12H;;3*1H2/q;+2;;;/p-2
InChIKey
OEYXJFSACCVNDM-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
16
H-bond acceptors
4
H-bond donors
3
Molar refractivity
52.37
TPSA
174.76
LogP / Solubility
WLOGP
-4.1
MLOGP
-3.58
XLogP3
-4.1
Consensus LogP
-3.93
Log S (ESOL)
0.27
Class (ESOL)
Highly soluble
Log S (Ali)
0.13
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.15
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)
-8.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
