CAS RN: 222404-02-6
HKUST-1, SSA: 1700 – 1750 m2/g
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251125 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250704 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20250810 | 1g | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260326 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20251112 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS222404-02-6
- Purity/Analytical Methods: >99.0%
222404-02-6 / tricopper;bis(benzene-1,3,5-tricarboxylate);trihydrate
Basic Information
CAS
222404-02-6
Multi CAS
No
Molecular Formula
C18H12Cu3O15
Molecular Weight
658.900000
Exact Mass
658.804600
SMILES
C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.[Cu+2].[Cu+2].[Cu+2]
InChI
InChI=1S/2C9H6O6.3Cu.3H2O/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;/h2*1-3H,(H,10,11)(H,12,13)(H,14,15);;;;3*1H2/q;;3*+2;;;/p-6
InChIKey
WFVOGDIGRAGOPE-UHFFFAOYSA-H
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
3
Molar refractivity
89.71
TPSA
335.28
LogP / Solubility
WLOGP
-8.93
MLOGP
-7.8
XLogP3
-8.93
Consensus LogP
-8.55
Log S (ESOL)
1.85
Class (ESOL)
Highly soluble
Log S (Ali)
1.48
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.75
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)
-13.08
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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