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CAS 1260119-00-3 Zirconium aminobenzenedicarboxylate MOF (UiO-66-BDC-NH2, BDC-NH2:Zr=0.9-1.0) molecular structure lightbox
CAS RN: 1260119-00-3

Zirconium aminobenzenedicarboxylate MOF (UiO-66-BDC-NH2, BDC-NH2:Zr=0.9-1.0)

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 100mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251227 1g Out of stock Inquiry
Batchno.20251025 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260614 5g Out of stock Inquiry
  • Product code: starshine_CAS1260119-00-3
  • Purity/Analytical Methods: >99.0%
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1260119-00-3 / hexakis(2-aminoterephthalic acid);zirconium;octahydrate

Standard CAS: 1260119-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260119-00-3
Multi CAS
No
Molecular Formula
C48H58N6O32Zr6
Molecular Weight
1778.300000
Exact Mass
1775.739707
SMILES
C1=CC(=C(C=C1C(=O)O)N)C(=O)O.C1=CC(=C(C=C1C(=O)O)N)C(=O)O.C1=CC(=C(C=C1C(=O)O)N)C(=O)O.C1=CC(=C(C=C1C(=O)O)N)C(=O)O.C1=CC(=C(C=C1C(=O)O)N)C(=O)O.C1=CC(=C(C=C1C(=O)O)N)C(=O)O.O.O.O.O.O.O.O.O.[Zr].[Zr].[Zr].[Zr].[Zr].[Zr]
InChI
InChI=1S/6C8H7NO4.8H2O.6Zr/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;/h6*1-3H,9H2,(H,10,11)(H,12,13);8*1H2;;;;;;
InChIKey
NVQXJDDKUVIYOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
92
Aromatic heavy atom count
36
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
18
Molar refractivity
297.55
TPSA
855.72

LogP / Solubility

WLOGP
-2.62
MLOGP
-2.12
XLogP3
-2.62
Consensus LogP
-2.45
Log S (ESOL)
-8.71
Class (ESOL)
Insoluble
Log S (Ali)
-12.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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