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: ≥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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
17989-90-1 / barium(2+);bis(prop-2-enoate)
Basic Information
CAS
17989-90-1
Multi CAS
No
Molecular Formula
C6H6BaO4
Molecular Weight
279.440000
Exact Mass
279.931856
SMILES
C=CC(=O)[O-].C=CC(=O)[O-].[Ba+2]
InChI
InChI=1S/2C3H4O2.Ba/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);/q;;+2/p-2
InChIKey
ONQPQIFFWHMGGE-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
36.16
TPSA
80.26
LogP / Solubility
WLOGP
-2.54
MLOGP
-2.22
XLogP3
-2.54
Consensus LogP
-2.43
Log S (ESOL)
0.16
Class (ESOL)
Highly soluble
Log S (Ali)
-0.02
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.39
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)
-6.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
