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 | Beijing | Inquiry |
13521-83-0 / disodium;pentanedioate
Basic Information
CAS
13521-83-0
Multi CAS
No
Molecular Formula
C5H6Na2O4
Molecular Weight
176.080000
Exact Mass
176.006147
SMILES
C(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C5H8O4.2Na/c6-4(7)2-1-3-5(8)9;;/h1-3H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKey
ZUDYLZOBWIAUPC-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
23.86
TPSA
80.26
LogP / Solubility
WLOGP
-8.34
MLOGP
-7.34
XLogP3
-8.34
Consensus LogP
-8.01
Log S (ESOL)
4.58
Class (ESOL)
Highly soluble
Log S (Ali)
5.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.63
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)
-9.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 128 of 128 companies. For more detailed information, please visit ECHA C&L website.
Reported as not meeting GHS hazard criteria by 104 of 104 companies. For more detailed information, please visit ECHA C&L website.
