CAS RN: 1458048-15-1
UIO-66-(COOH)2
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1458048-15-1
- Purity/Analytical Methods: >99.0%
1458048-15-1 / hexakis(benzene-1,2,4,5-tetracarboxylate);hydron;tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide
Basic Information
CAS
1458048-15-1
Multi CAS
No
Molecular Formula
C60H17O56Zr6-11
Molecular Weight
2181.100000
Exact Mass
2178.278387
SMILES
[H+].C1=C(C(=CC(=C1C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C(=CC(=C1C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C(=CC(=C1C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C(=CC(=C1C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C(=CC(=C1C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C(=CC(=C1C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/6C10H6O8.4H2O.4O.6Zr/c6*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;;;;;;;;;;;;;/h6*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*1H2;;;;;;;;;;/q;;;;;;;;;;4*-2;6*+4/p-27
InChIKey
CSEXDJOTJBUAEZ-UHFFFAOYSA-A
Computed Properties
Structural Parameters
Heavy atom count
122
Aromatic heavy atom count
36
Rotatable bonds
24
H-bond acceptors
52
H-bond donors
5
Molar refractivity
274.19
TPSA
1197.12
LogP / Solubility
WLOGP
-30.24
MLOGP
-26.37
XLogP3
-30.24
Consensus LogP
-28.95
Log S (ESOL)
7.05
Class (ESOL)
Highly soluble
Log S (Ali)
4.39
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.38
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)
-37.5
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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