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CAS 1072413-83-2 UiO-66-BPDC/UiO-67, BPDC:Zr=0.9-1.0,Zirconium biphenyldicarboxylate MOF molecular structure lightbox
CAS RN: 1072413-83-2

UiO-66-BPDC/UiO-67, BPDC:Zr=0.9-1.0,Zirconium biphenyldicarboxylate MOF

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5 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260106 100mg Out of stock Inquiry
Batchno.20250521 1g Out of stock Inquiry
Batchno.20250325 250mg Out of stock Inquiry
Batchno.20250530 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1072413-83-2
  • Purity/Analytical Methods: >99.0%
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1072413-83-2 / hexakis(4-(4-carboxylatophenyl)benzoate);tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide

UiO 67 | CS-0111607

Standard CAS: 1072413-83-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072413-83-2
Multi CAS
Yes
Molecular Formula
C84H52O32Zr6
Molecular Weight
2120.600000
Exact Mass
2117.674312
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)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/6C14H10O4.4H2O.4O.6Zr/c6*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;;;;;;;;;;;;;/h6*1-8H,(H,15,16)(H,17,18);4*1H2;;;;;;;;;;/q;;;;;;;;;;4*-2;6*+4/p-16
InChIKey
AYROWDHTBQISAN-UHFFFAOYSA-A
Synonyms
UiO 67 CS-0111607

Computed Properties

Structural Parameters

Heavy atom count
122
Aromatic heavy atom count
72
Rotatable bonds
18
H-bond acceptors
28
H-bond donors
4
Molar refractivity
373.72
TPSA
715.56

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.4
XLogP3
-0.71
Consensus LogP
-0.61
Log S (ESOL)
-11.79
Class (ESOL)
Insoluble
Log S (Ali)
-16.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.01
Class (SILICOS-IT)
Insoluble

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)
-16.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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